4-oxopentyl 2-acetyloxybenzoate

C14H16O5 — CID 89129205

IUPAC4-oxopentyl 2-acetyloxybenzoate
SMILESCC(=O)CCCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C14H16O5/c1-10(15)6-5-9-18-14(17)12-7-3-4-8-13(12)19-11(2)16/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyWJVDMHSOWBQOTD-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.14
Rot. Bonds6

About 4-oxopentyl 2-acetyloxybenzoate

4-oxopentyl 2-acetyloxybenzoate (PubChem CID 89129205) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-oxopentyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name4-oxopentyl 2-acetyloxybenzoate
PubChem CID89129205
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-oxopentyl 2-acetyloxybenzoate
SMILESCC(=O)CCCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C14H16O5/c1-10(15)6-5-9-18-14(17)12-7-3-4-8-13(12)19-11(2)16/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyWJVDMHSOWBQOTD-UHFFFAOYSA-N
XLogP2.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
4-oxopentyl 2-chlorobenzoate
CID 78846434
4-oxopentyl 2-methylbenzoate
CID 78846435
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 2-acetyloxybenzoate?
The IUPAC name of 4-oxopentyl 2-acetyloxybenzoate (CID 89129205) is 4-oxopentyl 2-acetyloxybenzoate.
What is the SMILES notation for 4-oxopentyl 2-acetyloxybenzoate?
The canonical SMILES for 4-oxopentyl 2-acetyloxybenzoate is CC(=O)CCCOC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of 4-oxopentyl 2-acetyloxybenzoate?
The InChIKey is WJVDMHSOWBQOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-10(15)6-5-9-18-14(17)12-7-3-4-8-13(12)19-11(2)16/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 4-oxopentyl 2-acetyloxybenzoate?
4-oxopentyl 2-acetyloxybenzoate has a molecular weight of 264.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 2-acetyloxybenzoate is sourced from PubChem (CID 89129205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).