[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate

C31H42O3 — CID 54218988

IUPAC[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate
SMILESC=CCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC[C@@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C31H42O3/c1-4-7-25-9-11-26(12-10-25)13-14-27-15-19-30(20-16-27)34-31(32)28-17-21-29(22-18-28)33-23-6-8-24(3)5-2/h4,15-22,24-26H,1,5-14,23H2,2-3H3/t24-,25?,26?/m0/s1
InChIKeyQBEJHFJEHBKWBT-IHSPPPAMSA-N
MW462.67 g/mol
LogP8.43
Rot. Bonds13

About [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate

[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate (PubChem CID 54218988) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate.

Molecular Properties

Compound Name[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate
PubChem CID54218988
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate
SMILESC=CCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC[C@@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C31H42O3/c1-4-7-25-9-11-26(12-10-25)13-14-27-15-19-30(20-16-27)34-31(32)28-17-21-29(22-18-28)33-23-6-8-24(3)5-2/h4,15-22,24-26H,1,5-14,23H2,2-3H3/t24-,25?,26?/m0/s1
InChIKeyQBEJHFJEHBKWBT-IHSPPPAMSA-N
XLogP8.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 58.43
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'}

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Related Compounds

[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
CID 67912894
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
The IUPAC name of [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate (CID 54218988) is [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate.
What is the SMILES notation for [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
The canonical SMILES for [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate is C=CCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC[C@@H](C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
The InChIKey is QBEJHFJEHBKWBT-IHSPPPAMSA-N. The full InChI is InChI=1S/C31H42O3/c1-4-7-25-9-11-26(12-10-25)13-14-27-15-19-30(20-16-27)34-31(32)28-17-21-29(22-18-28)33-23-6-8-24(3)5-2/h4,15-22,24-26H,1,5-14,23H2,2-3H3/t24-,25?,26?/m0/s1.
What are the key properties of [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate has a molecular weight of 462.67 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate is sourced from PubChem (CID 54218988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).