4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one

C7H10O3 — CID 174496693

IUPAC4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one
SMILESCC1COC=CC(=O)C1O
InChIInChI=1S/C7H10O3/c1-5-4-10-3-2-6(8)7(5)9/h2-3,5,7,9H,4H2,1H3
InChIKeyQLTMFLDMTUNLOO-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.10
Rot. Bonds

About 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one

4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one (PubChem CID 174496693) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one
PubChem CID174496693
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one
SMILESCC1COC=CC(=O)C1O
InChIInChI=1S/C7H10O3/c1-5-4-10-3-2-6(8)7(5)9/h2-3,5,7,9H,4H2,1H3
InChIKeyQLTMFLDMTUNLOO-UHFFFAOYSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one?
The IUPAC name of 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one (CID 174496693) is 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one.
What is the SMILES notation for 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one?
The canonical SMILES for 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one is CC1COC=CC(=O)C1O.
What is the InChIKey of 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one?
The InChIKey is QLTMFLDMTUNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5-4-10-3-2-6(8)7(5)9/h2-3,5,7,9H,4H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one?
4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one has a molecular weight of 142.15 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one is sourced from PubChem (CID 174496693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).