butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane

C52H86O14 — CID 158132310

IUPACbutyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.C=C(C)C(=O)OCC(COCC)OC(=O)CCCC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCC(=O)OC(COCC)COC(=O)C(=C)C
InChIInChI=1S/C20H32O7.C14H24O5.C10H16.C8H14O2/c1-6-24-13-17(14-26-20(23)16(4)5)27-18(21)11-9-7-8-10-12-25-19(22)15(2)3;1-5-7-8-13(15)19-12(9-17-6-2)10-18-14(16)11(3)4;1-2-9-7-4-5-8(6-7)10(9)3-1;1-4-5-6-10-8(9)7(2)3/h17H,2,4,6-14H2,1,3,5H3;12H,3,5-10H2,1-2,4H3;7-10H,1-6H2;2,4-6H2,1,3H3
InChIKeyFSXUGXAXBCTEEW-UHFFFAOYSA-N
MW935.25 g/mol
LogP10.11
Rot. Bonds29

About butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane

butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane (PubChem CID 158132310) has the molecular formula C52H86O14 and a molecular weight of 935.25 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane
PubChem CID158132310
Molecular FormulaC52H86O14
Molecular Weight935.25 g/mol
Exact Mass934.60
IUPAC Namebutyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.C=C(C)C(=O)OCC(COCC)OC(=O)CCCC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCC(=O)OC(COCC)COC(=O)C(=C)C
InChIInChI=1S/C20H32O7.C14H24O5.C10H16.C8H14O2/c1-6-24-13-17(14-26-20(23)16(4)5)27-18(21)11-9-7-8-10-12-25-19(22)15(2)3;1-5-7-8-13(15)19-12(9-17-6-2)10-18-14(16)11(3)4;1-2-9-7-4-5-8(6-7)10(9)3-1;1-4-5-6-10-8(9)7(2)3/h17H,2,4,6-14H2,1,3,5H3;12H,3,5-10H2,1-2,4H3;7-10H,1-6H2;2,4-6H2,1,3H3
InChIKeyFSXUGXAXBCTEEW-UHFFFAOYSA-N
XLogP10.11
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.25
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
CID 87224294
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid
CID 161430594
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane?
The IUPAC name of butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane (CID 158132310) is butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.C=C(C)C(=O)OCC(COCC)OC(=O)CCCC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCC(=O)OC(COCC)COC(=O)C(=C)C.
What is the InChIKey of butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane?
The InChIKey is FSXUGXAXBCTEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O7.C14H24O5.C10H16.C8H14O2/c1-6-24-13-17(14-26-20(23)16(4)5)27-18(21)11-9-7-8-10-12-25-19(22)15(2)3;1-5-7-8-13(15)19-12(9-17-6-2)10-18-14(16)11(3)4;1-2-9-7-4-5-8(6-7)10(9)3-1;1-4-5-6-10-8(9)7(2)3/h17H,2,4,6-14H2,1,3,5H3;12H,3,5-10H2,1-2,4H3;7-10H,1-6H2;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane?
butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane has a molecular weight of 935.25 g/mol, XLogP of 10.11, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 158132310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).