(4-methylphenyl) 4-pentylbenzoate

C19H22O2 — CID 22089472

IUPAC(4-methylphenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O2/c1-3-4-5-6-16-9-11-17(12-10-16)19(20)21-18-13-7-15(2)8-14-18/h7-14H,3-6H2,1-2H3
InChIKeyCRYRPHHGBMVWIH-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.95
Rot. Bonds6

About (4-methylphenyl) 4-pentylbenzoate

(4-methylphenyl) 4-pentylbenzoate (PubChem CID 22089472) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4-methylphenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-pentylbenzoate
PubChem CID22089472
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(4-methylphenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O2/c1-3-4-5-6-16-9-11-17(12-10-16)19(20)21-18-13-7-15(2)8-14-18/h7-14H,3-6H2,1-2H3
InChIKeyCRYRPHHGBMVWIH-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.95
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-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-pentylbenzoate?
The IUPAC name of (4-methylphenyl) 4-pentylbenzoate (CID 22089472) is (4-methylphenyl) 4-pentylbenzoate.
What is the SMILES notation for (4-methylphenyl) 4-pentylbenzoate?
The canonical SMILES for (4-methylphenyl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-pentylbenzoate?
The InChIKey is CRYRPHHGBMVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-4-5-6-16-9-11-17(12-10-16)19(20)21-18-13-7-15(2)8-14-18/h7-14H,3-6H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-pentylbenzoate?
(4-methylphenyl) 4-pentylbenzoate has a molecular weight of 282.38 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-pentylbenzoate is sourced from PubChem (CID 22089472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).