(4-acetylphenyl) cyclobutanecarboxylate

C13H14O3 — CID 10536787

IUPAC(4-acetylphenyl) cyclobutanecarboxylate
SMILESCC(=O)c1ccc(OC(=O)C2CCC2)cc1
InChIInChI=1S/C13H14O3/c1-9(14)10-5-7-12(8-6-10)16-13(15)11-3-2-4-11/h5-8,11H,2-4H2,1H3
InChIKeyNGOBEQDNFUCVPR-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.59
Rot. Bonds3

About (4-acetylphenyl) cyclobutanecarboxylate

(4-acetylphenyl) cyclobutanecarboxylate (PubChem CID 10536787) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4-acetylphenyl) cyclobutanecarboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) cyclobutanecarboxylate
PubChem CID10536787
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(4-acetylphenyl) cyclobutanecarboxylate
SMILESCC(=O)c1ccc(OC(=O)C2CCC2)cc1
InChIInChI=1S/C13H14O3/c1-9(14)10-5-7-12(8-6-10)16-13(15)11-3-2-4-11/h5-8,11H,2-4H2,1H3
InChIKeyNGOBEQDNFUCVPR-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.59
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

(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828212
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
hydron;phenyl cycloheptanecarboxylate
CID 174768034
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 6266798

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) cyclobutanecarboxylate?
The IUPAC name of (4-acetylphenyl) cyclobutanecarboxylate (CID 10536787) is (4-acetylphenyl) cyclobutanecarboxylate.
What is the SMILES notation for (4-acetylphenyl) cyclobutanecarboxylate?
The canonical SMILES for (4-acetylphenyl) cyclobutanecarboxylate is CC(=O)c1ccc(OC(=O)C2CCC2)cc1.
What is the InChIKey of (4-acetylphenyl) cyclobutanecarboxylate?
The InChIKey is NGOBEQDNFUCVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(14)10-5-7-12(8-6-10)16-13(15)11-3-2-4-11/h5-8,11H,2-4H2,1H3.
What are the key properties of (4-acetylphenyl) cyclobutanecarboxylate?
(4-acetylphenyl) cyclobutanecarboxylate has a molecular weight of 218.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) cyclobutanecarboxylate is sourced from PubChem (CID 10536787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).