(4-pentylphenyl) 4-methylbenzoate

C19H22O2 — CID 6452229

IUPAC(4-pentylphenyl) 4-methylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
InChIKeyOFNFLSYTTLXGBM-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.95
Rot. Bonds6

About (4-pentylphenyl) 4-methylbenzoate

(4-pentylphenyl) 4-methylbenzoate (PubChem CID 6452229) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4-pentylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-methylbenzoate
PubChem CID6452229
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(4-pentylphenyl) 4-methylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
InChIKeyOFNFLSYTTLXGBM-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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Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-methylbenzoate?
The IUPAC name of (4-pentylphenyl) 4-methylbenzoate (CID 6452229) is (4-pentylphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-methylbenzoate?
The canonical SMILES for (4-pentylphenyl) 4-methylbenzoate is CCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-methylbenzoate?
The InChIKey is OFNFLSYTTLXGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-methylbenzoate?
(4-pentylphenyl) 4-methylbenzoate 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-pentylphenyl) 4-methylbenzoate is sourced from PubChem (CID 6452229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).