[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate

C25H32O2 — CID 3093773

IUPAC[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccccc3C)cc2)CC1
InChIInChI=1S/C25H32O2/c1-3-4-5-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)27-25(26)24-10-7-6-8-19(24)2/h6-8,10,15-18,20-21H,3-5,9,11-14H2,1-2H3
InChIKeyDMSDQXJJLSZFLO-UHFFFAOYSA-N
MW364.53 g/mol
LogP7.07
Rot. Bonds7

About [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate

[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate (PubChem CID 3093773) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate
PubChem CID3093773
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccccc3C)cc2)CC1
InChIInChI=1S/C25H32O2/c1-3-4-5-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)27-25(26)24-10-7-6-8-19(24)2/h6-8,10,15-18,20-21H,3-5,9,11-14H2,1-2H3
InChIKeyDMSDQXJJLSZFLO-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.07
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-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate (CID 3093773) is [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccccc3C)cc2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate?
The InChIKey is DMSDQXJJLSZFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-3-4-5-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)27-25(26)24-10-7-6-8-19(24)2/h6-8,10,15-18,20-21H,3-5,9,11-14H2,1-2H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate?
[4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate has a molecular weight of 364.53 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] 2-methylbenzoate is sourced from PubChem (CID 3093773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).