[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate

C37H54O3 — CID 67912868

IUPAC[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
SMILESCCCCC/C=C/C1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCC[C@@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C37H54O3/c1-4-6-7-8-11-14-31-15-17-32(18-16-31)19-20-33-21-25-36(26-22-33)40-37(38)34-23-27-35(28-24-34)39-29-12-9-10-13-30(3)5-2/h11,14,21-28,30-32H,4-10,12-13,15-20,29H2,1-3H3/b14-11+/t30-,31?,32?/m0/s1
InChIKeyQLHQQJOVFOHTSI-NFWOABLYSA-N
MW546.84 g/mol
LogP10.77
Rot. Bonds18

About [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate

[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate (PubChem CID 67912868) has the molecular formula C37H54O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate.

Molecular Properties

Compound Name[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
PubChem CID67912868
Molecular FormulaC37H54O3
Molecular Weight546.84 g/mol
Exact Mass546.41
IUPAC Name[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
SMILESCCCCC/C=C/C1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCC[C@@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C37H54O3/c1-4-6-7-8-11-14-31-15-17-32(18-16-31)19-20-33-21-25-36(26-22-33)40-37(38)34-23-27-35(28-24-34)39-29-12-9-10-13-30(3)5-2/h11,14,21-28,30-32H,4-10,12-13,15-20,29H2,1-3H3/b14-11+/t30-,31?,32?/m0/s1
InChIKeyQLHQQJOVFOHTSI-NFWOABLYSA-N
XLogP10.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate with MolForge

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Related Compounds

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
CID 67912894
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54218988
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The IUPAC name of [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate (CID 67912868) is [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate.
What is the SMILES notation for [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The canonical SMILES for [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate is CCCCC/C=C/C1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCC[C@@H](C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
The InChIKey is QLHQQJOVFOHTSI-NFWOABLYSA-N. The full InChI is InChI=1S/C37H54O3/c1-4-6-7-8-11-14-31-15-17-32(18-16-31)19-20-33-21-25-36(26-22-33)40-37(38)34-23-27-35(28-24-34)39-29-12-9-10-13-30(3)5-2/h11,14,21-28,30-32H,4-10,12-13,15-20,29H2,1-3H3/b14-11+/t30-,31?,32?/m0/s1.
What are the key properties of [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate?
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate has a molecular weight of 546.84 g/mol, XLogP of 10.77, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate is sourced from PubChem (CID 67912868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).