(4-pentanoylphenyl) benzoate

C18H18O3 — CID 175812207

IUPAC(4-pentanoylphenyl) benzoate
SMILESCCCCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O3/c1-2-3-9-17(19)14-10-12-16(13-11-14)21-18(20)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyKHYBOSJRQYTDEZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.28
Rot. Bonds6

About (4-pentanoylphenyl) benzoate

(4-pentanoylphenyl) benzoate (PubChem CID 175812207) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4-pentanoylphenyl) benzoate.

Molecular Properties

Compound Name(4-pentanoylphenyl) benzoate
PubChem CID175812207
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(4-pentanoylphenyl) benzoate
SMILESCCCCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O3/c1-2-3-9-17(19)14-10-12-16(13-11-14)21-18(20)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyKHYBOSJRQYTDEZ-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-phenylpentan-1-one
CID 143728184
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918
heptane;phenyl 4-methylbenzoate
CID 174915519
1-phenylheptadecan-1-one
CID 577626
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
(3-butanoylphenyl) benzoate
CID 141249962
phenyl 4-octadecylbenzoate
CID 23321542
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(diethylcarbamoyl)phenyl] benzoate
CID 139836095

Frequently Asked Questions

What is the IUPAC name of (4-pentanoylphenyl) benzoate?
The IUPAC name of (4-pentanoylphenyl) benzoate (CID 175812207) is (4-pentanoylphenyl) benzoate.
What is the SMILES notation for (4-pentanoylphenyl) benzoate?
The canonical SMILES for (4-pentanoylphenyl) benzoate is CCCCC(=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-pentanoylphenyl) benzoate?
The InChIKey is KHYBOSJRQYTDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-9-17(19)14-10-12-16(13-11-14)21-18(20)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of (4-pentanoylphenyl) benzoate?
(4-pentanoylphenyl) benzoate has a molecular weight of 282.34 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentanoylphenyl) benzoate is sourced from PubChem (CID 175812207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).