(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate

C26H32O2 — CID 7033411

IUPAC(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(C3=CC[C@H](C)CC3)cc2)cc1
InChIInChI=1S/C26H32O2/c1-3-4-5-6-7-21-10-18-25(19-11-21)28-26(27)24-16-14-23(15-17-24)22-12-8-20(2)9-13-22/h10-12,14-20H,3-9,13H2,1-2H3/t20-/m0/s1
InChIKeyNDUCYHUIBLFFMN-FQEVSTJZSA-N
MW376.54 g/mol
LogP7.23
Rot. Bonds8

About (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate

(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate (PubChem CID 7033411) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate
PubChem CID7033411
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(C3=CC[C@H](C)CC3)cc2)cc1
InChIInChI=1S/C26H32O2/c1-3-4-5-6-7-21-10-18-25(19-11-21)28-26(27)24-16-14-23(15-17-24)22-12-8-20(2)9-13-22/h10-12,14-20H,3-9,13H2,1-2H3/t20-/m0/s1
InChIKeyNDUCYHUIBLFFMN-FQEVSTJZSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[4-[4-(4-octylbenzoyl)oxyphenyl]cyclopenta-1,3-dien-1-yl]phenyl] 4-octylbenzoate
CID 58085028
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate?
The IUPAC name of (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate (CID 7033411) is (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate.
What is the SMILES notation for (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate?
The canonical SMILES for (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate is CCCCCCc1ccc(OC(=O)c2ccc(C3=CC[C@H](C)CC3)cc2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate?
The InChIKey is NDUCYHUIBLFFMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32O2/c1-3-4-5-6-7-21-10-18-25(19-11-21)28-26(27)24-16-14-23(15-17-24)22-12-8-20(2)9-13-22/h10-12,14-20H,3-9,13H2,1-2H3/t20-/m0/s1.
What are the key properties of (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate?
(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate has a molecular weight of 376.54 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate is sourced from PubChem (CID 7033411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).