[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate

C14H15ClO3 — CID 15670525

IUPAC[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2(C(=O)Cl)CCC2)cc1
InChIInChI=1S/C14H15ClO3/c1-10(16)18-12-5-3-11(4-6-12)9-14(13(15)17)7-2-8-14/h3-6H,2,7-9H2,1H3
InChIKeyZTAYMRLQNVCKLC-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.09
Rot. Bonds4

About [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate

[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate (PubChem CID 15670525) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate
PubChem CID15670525
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2(C(=O)Cl)CCC2)cc1
InChIInChI=1S/C14H15ClO3/c1-10(16)18-12-5-3-11(4-6-12)9-14(13(15)17)7-2-8-14/h3-6H,2,7-9H2,1H3
InChIKeyZTAYMRLQNVCKLC-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate?
The IUPAC name of [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate (CID 15670525) is [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2(C(=O)Cl)CCC2)cc1.
What is the InChIKey of [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate?
The InChIKey is ZTAYMRLQNVCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-10(16)18-12-5-3-11(4-6-12)9-14(13(15)17)7-2-8-14/h3-6H,2,7-9H2,1H3.
What are the key properties of [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate?
[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate has a molecular weight of 266.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate is sourced from PubChem (CID 15670525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).