bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)

C79H104O9 — CID 160756595

IUPACbis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.CC(C)Oc1ccccc1.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/2C20H14O4.2C10H16.C9H12O.4C2H6.2CH4/c2*21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18;2*1-2-9-7-4-5-8(6-7)10(9)3-1;1-8(2)10-9-6-4-3-5-7-9;4*1-2;;/h2*1-14H;2*7-10H,1-6H2;3-8H,1-2H3;4*1-2H3;2*1H4
InChIKeyRXNAOKIQVUKVHI-UHFFFAOYSA-N
MW1197.69 g/mol
LogP21.77
Rot. Bonds10

About bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)

bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane) (PubChem CID 160756595) has the molecular formula C79H104O9 and a molecular weight of 1197.69 g/mol. Its IUPAC name is bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Namebis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)
PubChem CID160756595
Molecular FormulaC79H104O9
Molecular Weight1197.69 g/mol
Exact Mass1196.77
IUPAC Namebis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.CC(C)Oc1ccccc1.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/2C20H14O4.2C10H16.C9H12O.4C2H6.2CH4/c2*21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18;2*1-2-9-7-4-5-8(6-7)10(9)3-1;1-8(2)10-9-6-4-3-5-7-9;4*1-2;;/h2*1-14H;2*7-10H,1-6H2;3-8H,1-2H3;4*1-2H3;2*1H4
InChIKeyRXNAOKIQVUKVHI-UHFFFAOYSA-N
XLogP21.77
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.69
LogP ≤ 521.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
phenyl 3-cyclohexylbenzoate
CID 67161898
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
CID 158122211
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)
CID 157439447
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843

Frequently Asked Questions

What is the IUPAC name of bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)?
The IUPAC name of bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane) (CID 160756595) is bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane).
What is the SMILES notation for bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)?
The canonical SMILES for bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane) is C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.CC(C)Oc1ccccc1.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)?
The InChIKey is RXNAOKIQVUKVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14O4.2C10H16.C9H12O.4C2H6.2CH4/c2*21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18;2*1-2-9-7-4-5-8(6-7)10(9)3-1;1-8(2)10-9-6-4-3-5-7-9;4*1-2;;/h2*1-14H;2*7-10H,1-6H2;3-8H,1-2H3;4*1-2H3;2*1H4.
What are the key properties of bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)?
bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane) has a molecular weight of 1197.69 g/mol, XLogP of 21.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 160756595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).