6-ethoxy-5-hydroxyhex-1-en-3-one

C8H14O3 — CID 58782938

IUPAC6-ethoxy-5-hydroxyhex-1-en-3-one
SMILESC=CC(=O)CC(O)COCC
InChIInChI=1S/C8H14O3/c1-3-7(9)5-8(10)6-11-4-2/h3,8,10H,1,4-6H2,2H3
InChIKeyTYGCWAYCAYVXQP-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.53
Rot. Bonds6

About 6-ethoxy-5-hydroxyhex-1-en-3-one

6-ethoxy-5-hydroxyhex-1-en-3-one (PubChem CID 58782938) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 6-ethoxy-5-hydroxyhex-1-en-3-one.

Molecular Properties

Compound Name6-ethoxy-5-hydroxyhex-1-en-3-one
PubChem CID58782938
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name6-ethoxy-5-hydroxyhex-1-en-3-one
SMILESC=CC(=O)CC(O)COCC
InChIInChI=1S/C8H14O3/c1-3-7(9)5-8(10)6-11-4-2/h3,8,10H,1,4-6H2,2H3
InChIKeyTYGCWAYCAYVXQP-UHFFFAOYSA-N
XLogP0.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-ethoxy-5-hydroxyhex-1-en-3-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 6-ethoxy-5-hydroxyhex-1-en-3-one?
The IUPAC name of 6-ethoxy-5-hydroxyhex-1-en-3-one (CID 58782938) is 6-ethoxy-5-hydroxyhex-1-en-3-one.
What is the SMILES notation for 6-ethoxy-5-hydroxyhex-1-en-3-one?
The canonical SMILES for 6-ethoxy-5-hydroxyhex-1-en-3-one is C=CC(=O)CC(O)COCC.
What is the InChIKey of 6-ethoxy-5-hydroxyhex-1-en-3-one?
The InChIKey is TYGCWAYCAYVXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(9)5-8(10)6-11-4-2/h3,8,10H,1,4-6H2,2H3.
What are the key properties of 6-ethoxy-5-hydroxyhex-1-en-3-one?
6-ethoxy-5-hydroxyhex-1-en-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-hydroxyhex-1-en-3-one is sourced from PubChem (CID 58782938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).