phenyl 4-hexan-3-ylbenzoate

C19H22O2 — CID 57201082

IUPACphenyl 4-hexan-3-ylbenzoate
SMILESCCCC(CC)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C19H22O2/c1-3-8-15(4-2)16-11-13-17(14-12-16)19(20)21-18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3
InChIKeyRBQMEGKBBZODDO-UHFFFAOYSA-N
MW282.38 g/mol
LogP5.20
Rot. Bonds6

About phenyl 4-hexan-3-ylbenzoate

phenyl 4-hexan-3-ylbenzoate (PubChem CID 57201082) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is phenyl 4-hexan-3-ylbenzoate.

Molecular Properties

Compound Namephenyl 4-hexan-3-ylbenzoate
PubChem CID57201082
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Namephenyl 4-hexan-3-ylbenzoate
SMILESCCCC(CC)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C19H22O2/c1-3-8-15(4-2)16-11-13-17(14-12-16)19(20)21-18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3
InChIKeyRBQMEGKBBZODDO-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-pentan-2-ylbenzoate
CID 57043329
(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
CID 57239550
4-(3,11-diphenyltetradecan-7-yl)benzoic acid
CID 134941596
phenyl 4-(1-methyltellanylethyl)benzoate
CID 23075355
heptane;phenyl 4-methylbenzoate
CID 174915519
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate
CID 54161779
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
phenyl 4-octadecylbenzoate
CID 23321542
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736

Frequently Asked Questions

What is the IUPAC name of phenyl 4-hexan-3-ylbenzoate?
The IUPAC name of phenyl 4-hexan-3-ylbenzoate (CID 57201082) is phenyl 4-hexan-3-ylbenzoate.
What is the SMILES notation for phenyl 4-hexan-3-ylbenzoate?
The canonical SMILES for phenyl 4-hexan-3-ylbenzoate is CCCC(CC)c1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-hexan-3-ylbenzoate?
The InChIKey is RBQMEGKBBZODDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-3-8-15(4-2)16-11-13-17(14-12-16)19(20)21-18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3.
What are the key properties of phenyl 4-hexan-3-ylbenzoate?
phenyl 4-hexan-3-ylbenzoate has a molecular weight of 282.38 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-hexan-3-ylbenzoate is sourced from PubChem (CID 57201082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).