3-[(4-hydroxyphenyl)methyl]oxepan-2-one

C13H16O3 — CID 67500660

IUPAC3-[(4-hydroxyphenyl)methyl]oxepan-2-one
SMILESO=C1OCCCCC1Cc1ccc(O)cc1
InChIInChI=1S/C13H16O3/c14-12-6-4-10(5-7-12)9-11-3-1-2-8-16-13(11)15/h4-7,11,14H,1-3,8-9H2
InChIKeyQSDMOKWUJWJJBT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.28
Rot. Bonds2

About 3-[(4-hydroxyphenyl)methyl]oxepan-2-one

3-[(4-hydroxyphenyl)methyl]oxepan-2-one (PubChem CID 67500660) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]oxepan-2-one.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]oxepan-2-one
PubChem CID67500660
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[(4-hydroxyphenyl)methyl]oxepan-2-one
SMILESO=C1OCCCCC1Cc1ccc(O)cc1
InChIInChI=1S/C13H16O3/c14-12-6-4-10(5-7-12)9-11-3-1-2-8-16-13(11)15/h4-7,11,14H,1-3,8-9H2
InChIKeyQSDMOKWUJWJJBT-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-hydroxyphenyl)methyl]oxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]oxepan-2-one?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]oxepan-2-one (CID 67500660) is 3-[(4-hydroxyphenyl)methyl]oxepan-2-one.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]oxepan-2-one?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]oxepan-2-one is O=C1OCCCCC1Cc1ccc(O)cc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]oxepan-2-one?
The InChIKey is QSDMOKWUJWJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-12-6-4-10(5-7-12)9-11-3-1-2-8-16-13(11)15/h4-7,11,14H,1-3,8-9H2.
What are the key properties of 3-[(4-hydroxyphenyl)methyl]oxepan-2-one?
3-[(4-hydroxyphenyl)methyl]oxepan-2-one has a molecular weight of 220.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]oxepan-2-one is sourced from PubChem (CID 67500660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).