4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate

C41H60O6 — CID 163575365

IUPAC4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)OC3=CC(C)C(CCCCCC)C=C3)CC2)cc1
InChIInChI=1S/C41H60O6/c1-4-6-7-16-19-34-26-29-38(31-32(34)3)47-41(44)36-24-22-35(23-25-36)40(43)46-37-27-20-33(21-28-37)18-15-13-11-9-8-10-12-14-17-30-45-39(42)5-2/h5,20-21,26-29,31-32,34-36H,2,4,6-19,22-25,30H2,1,3H3
InChIKeyGCZHQQINZIJHHR-UHFFFAOYSA-N
MW648.93 g/mol
LogP10.40
Rot. Bonds22

About 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate

4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 163575365) has the molecular formula C41H60O6 and a molecular weight of 648.93 g/mol. Its IUPAC name is 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID163575365
Molecular FormulaC41H60O6
Molecular Weight648.93 g/mol
Exact Mass648.44
IUPAC Name4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)OC3=CC(C)C(CCCCCC)C=C3)CC2)cc1
InChIInChI=1S/C41H60O6/c1-4-6-7-16-19-34-26-29-38(31-32(34)3)47-41(44)36-24-22-35(23-25-36)40(43)46-37-27-20-33(21-28-37)18-15-13-11-9-8-10-12-14-17-30-45-39(42)5-2/h5,20-21,26-29,31-32,34-36H,2,4,6-19,22-25,30H2,1,3H3
InChIKeyGCZHQQINZIJHHR-UHFFFAOYSA-N
XLogP10.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
CID 163872404
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
bis(bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate);ethane;[4-(4-hexoxycyclohexanecarbonyl)oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;bis(1-O-(4-hexylphenyl) 4-O-[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate);bis([4-(4-pentylcyclohexanecarbonyl)oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate);[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 161042162
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 163575365) is 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCCCCCCc1ccc(OC(=O)C2CCC(C(=O)OC3=CC(C)C(CCCCCC)C=C3)CC2)cc1.
What is the InChIKey of 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is GCZHQQINZIJHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O6/c1-4-6-7-16-19-34-26-29-38(31-32(34)3)47-41(44)36-24-22-35(23-25-36)40(43)46-37-27-20-33(21-28-37)18-15-13-11-9-8-10-12-14-17-30-45-39(42)5-2/h5,20-21,26-29,31-32,34-36H,2,4,6-19,22-25,30H2,1,3H3.
What are the key properties of 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 648.93 g/mol, XLogP of 10.40, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-hexyl-3-methylcyclohexa-1,5-dien-1-yl) 1-O-[4-(11-prop-2-enoyloxyundecyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 163575365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).