phenyl 4-pentan-2-ylbenzoate

C18H20O2 — CID 57043329

IUPACphenyl 4-pentan-2-ylbenzoate
SMILESCCCC(C)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-3-7-14(2)15-10-12-16(13-11-15)18(19)20-17-8-5-4-6-9-17/h4-6,8-14H,3,7H2,1-2H3
InChIKeyRHCJPMXOSDUBLO-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.81
Rot. Bonds5

About phenyl 4-pentan-2-ylbenzoate

phenyl 4-pentan-2-ylbenzoate (PubChem CID 57043329) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is phenyl 4-pentan-2-ylbenzoate.

Molecular Properties

Compound Namephenyl 4-pentan-2-ylbenzoate
PubChem CID57043329
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namephenyl 4-pentan-2-ylbenzoate
SMILESCCCC(C)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-3-7-14(2)15-10-12-16(13-11-15)18(19)20-17-8-5-4-6-9-17/h4-6,8-14H,3,7H2,1-2H3
InChIKeyRHCJPMXOSDUBLO-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.81
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

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heptane;phenyl 4-methylbenzoate
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(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
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(4-ethylphenyl) 4-propan-2-ylbenzoate
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1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of phenyl 4-pentan-2-ylbenzoate?
The IUPAC name of phenyl 4-pentan-2-ylbenzoate (CID 57043329) is phenyl 4-pentan-2-ylbenzoate.
What is the SMILES notation for phenyl 4-pentan-2-ylbenzoate?
The canonical SMILES for phenyl 4-pentan-2-ylbenzoate is CCCC(C)c1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-pentan-2-ylbenzoate?
The InChIKey is RHCJPMXOSDUBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-7-14(2)15-10-12-16(13-11-15)18(19)20-17-8-5-4-6-9-17/h4-6,8-14H,3,7H2,1-2H3.
What are the key properties of phenyl 4-pentan-2-ylbenzoate?
phenyl 4-pentan-2-ylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-pentan-2-ylbenzoate is sourced from PubChem (CID 57043329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).