adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate

C162H199F6O43-17 — CID 158093006

IUPACadamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate
SMILESC1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(O)C(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12c3ccccc3C(c3ccccc31)c1ccccc12.O=C([O-])C1CC2c3ccccc3C1c1ccccc12.O=C([O-])CO.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C21H14O2.C17H14O2.C12H24O2.C12H18.C11H16O2.C10H8.2C8H5F3O3.2C8H16O2.C7H12.C6H6O.C6H6.C4H8O3.2C4H8O2.C2H4O3.7C2H4O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;2*1-2-3-4-5-6-7-8(9)10;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-4(2,7)3(5)6;2*1-2-3-4(5)6;3-1-2(4)5;7*1-2(3)4/h1-12,19H,(H,22,23);1-8,14-16H,9H2,(H,18,19);2-11H2,1H3,(H,13,14);7-12H,1-6H2;7-9H,1-6H2,(H,12,13);1-8H;2*1-3,12H,(H,13,14);2*2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;7H,1-2H3,(H,5,6);2*2-3H2,1H3,(H,5,6);3H,1H2,(H,4,5);7*1H3,(H,3,4)/p-17
InChIKeyNSLKDAXWICTXBC-UHFFFAOYSA-A
MW2948.32 g/mol
LogP12.43
Rot. Bonds33

About adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate

adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate (PubChem CID 158093006) has the molecular formula C162H199F6O43-17 and a molecular weight of 2948.32 g/mol. Its IUPAC name is adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate.

Molecular Properties

Compound Nameadamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate
PubChem CID158093006
Molecular FormulaC162H199F6O43-17
Molecular Weight2948.32 g/mol
Exact Mass2946.34
IUPAC Nameadamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate
SMILESC1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(O)C(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12c3ccccc3C(c3ccccc31)c1ccccc12.O=C([O-])C1CC2c3ccccc3C1c1ccccc12.O=C([O-])CO.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C21H14O2.C17H14O2.C12H24O2.C12H18.C11H16O2.C10H8.2C8H5F3O3.2C8H16O2.C7H12.C6H6O.C6H6.C4H8O3.2C4H8O2.C2H4O3.7C2H4O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;2*1-2-3-4-5-6-7-8(9)10;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-4(2,7)3(5)6;2*1-2-3-4(5)6;3-1-2(4)5;7*1-2(3)4/h1-12,19H,(H,22,23);1-8,14-16H,9H2,(H,18,19);2-11H2,1H3,(H,13,14);7-12H,1-6H2;7-9H,1-6H2,(H,12,13);1-8H;2*1-3,12H,(H,13,14);2*2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;7H,1-2H3,(H,5,6);2*2-3H2,1H3,(H,5,6);3H,1H2,(H,4,5);7*1H3,(H,3,4)/p-17
InChIKeyNSLKDAXWICTXBC-UHFFFAOYSA-A
XLogP12.43
TPSA857.96 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002948.32
LogP ≤ 512.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate?
The IUPAC name of adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate (CID 158093006) is adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate.
What is the SMILES notation for adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate?
The canonical SMILES for adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate is C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(O)C(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C12c3ccccc3C(c3ccccc31)c1ccccc12.O=C([O-])C1CC2c3ccccc3C1c1ccccc12.O=C([O-])CO.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate?
The InChIKey is NSLKDAXWICTXBC-UHFFFAOYSA-A. The full InChI is InChI=1S/C21H14O2.C17H14O2.C12H24O2.C12H18.C11H16O2.C10H8.2C8H5F3O3.2C8H16O2.C7H12.C6H6O.C6H6.C4H8O3.2C4H8O2.C2H4O3.7C2H4O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;2*1-2-3-4-5-6-7-8(9)10;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-4(2,7)3(5)6;2*1-2-3-4(5)6;3-1-2(4)5;7*1-2(3)4/h1-12,19H,(H,22,23);1-8,14-16H,9H2,(H,18,19);2-11H2,1H3,(H,13,14);7-12H,1-6H2;7-9H,1-6H2,(H,12,13);1-8H;2*1-3,12H,(H,13,14);2*2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;7H,1-2H3,(H,5,6);2*2-3H2,1H3,(H,5,6);3H,1H2,(H,4,5);7*1H3,(H,3,4)/p-17.
What are the key properties of adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate?
adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate has a molecular weight of 2948.32 g/mol, XLogP of 12.43, 33 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;heptaacetate is sourced from PubChem (CID 158093006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).