2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one

C8H12O3 — CID 174640599

IUPAC2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one
SMILESCCC1OCC=CC(=O)C1O
InChIInChI=1S/C8H12O3/c1-2-7-8(10)6(9)4-3-5-11-7/h3-4,7-8,10H,2,5H2,1H3
InChIKeyAXEKLPOHSKKSFI-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.28
Rot. Bonds1

About 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one

2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one (PubChem CID 174640599) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one
PubChem CID174640599
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one
SMILESCCC1OCC=CC(=O)C1O
InChIInChI=1S/C8H12O3/c1-2-7-8(10)6(9)4-3-5-11-7/h3-4,7-8,10H,2,5H2,1H3
InChIKeyAXEKLPOHSKKSFI-UHFFFAOYSA-N
XLogP0.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one?
The IUPAC name of 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one (CID 174640599) is 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one.
What is the SMILES notation for 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one?
The canonical SMILES for 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one is CCC1OCC=CC(=O)C1O.
What is the InChIKey of 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one?
The InChIKey is AXEKLPOHSKKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-7-8(10)6(9)4-3-5-11-7/h3-4,7-8,10H,2,5H2,1H3.
What are the key properties of 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one?
2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one has a molecular weight of 156.18 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-3,7-dihydro-2H-oxepin-4-one is sourced from PubChem (CID 174640599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).