3-ethylpentyl 4-acetyloxybenzoate

C16H22O4 — CID 89326686

IUPAC3-ethylpentyl 4-acetyloxybenzoate
SMILESCCC(CC)CCOC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H22O4/c1-4-13(5-2)10-11-19-16(18)14-6-8-15(9-7-14)20-12(3)17/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyPPEJGGFGMXCQTJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds7

About 3-ethylpentyl 4-acetyloxybenzoate

3-ethylpentyl 4-acetyloxybenzoate (PubChem CID 89326686) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-ethylpentyl 4-acetyloxybenzoate.

Molecular Properties

Compound Name3-ethylpentyl 4-acetyloxybenzoate
PubChem CID89326686
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-ethylpentyl 4-acetyloxybenzoate
SMILESCCC(CC)CCOC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H22O4/c1-4-13(5-2)10-11-19-16(18)14-6-8-15(9-7-14)20-12(3)17/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyPPEJGGFGMXCQTJ-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
4-(8-ethyldecoxycarbonyl)benzoic acid
CID 156769315
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
benzyl 4-acetyloxybenzoate
CID 734064
2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807558
2-(4-methoxyphenyl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807591
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentyl 4-acetyloxybenzoate?
The IUPAC name of 3-ethylpentyl 4-acetyloxybenzoate (CID 89326686) is 3-ethylpentyl 4-acetyloxybenzoate.
What is the SMILES notation for 3-ethylpentyl 4-acetyloxybenzoate?
The canonical SMILES for 3-ethylpentyl 4-acetyloxybenzoate is CCC(CC)CCOC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of 3-ethylpentyl 4-acetyloxybenzoate?
The InChIKey is PPEJGGFGMXCQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-13(5-2)10-11-19-16(18)14-6-8-15(9-7-14)20-12(3)17/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of 3-ethylpentyl 4-acetyloxybenzoate?
3-ethylpentyl 4-acetyloxybenzoate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentyl 4-acetyloxybenzoate is sourced from PubChem (CID 89326686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).