5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one

C8H14O3 — CID 123468742

IUPAC5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one
SMILESCC(=C=O)C(CCO)CCO
InChIInChI=1S/C8H14O3/c1-7(6-11)8(2-4-9)3-5-10/h8-10H,2-5H2,1H3
InChIKeyMMUCVCCSQBLEOY-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.15
Rot. Bonds5

About 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one

5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one (PubChem CID 123468742) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one.

Molecular Properties

Compound Name5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one
PubChem CID123468742
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one
SMILESCC(=C=O)C(CCO)CCO
InChIInChI=1S/C8H14O3/c1-7(6-11)8(2-4-9)3-5-10/h8-10H,2-5H2,1H3
InChIKeyMMUCVCCSQBLEOY-UHFFFAOYSA-N
XLogP0.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methylhexa-4,5-dien-1-ol
CID 174367127
3-(2-hydroxyethyl)hept-6-yn-2-one
CID 103343922
6-fluoro-3-(2-hydroxyethyl)hexan-2-one
CID 103343847
5,5,5-trifluoro-3-(2-hydroxyethyl)pentan-2-one
CID 103343915
3,4-dimethylpent-4-en-1-ol
CID 14417455
3-(2-hydroxyethyl)pentane-2,4-dione;iron
CID 174902322
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
CID 10176610
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
CID 168873078
3-(2-hydroxyethyl)oct-7-en-2-one
CID 103343971
3-(cyclopentylmethyl)-5-hydroxypentan-2-one
CID 103344013
4-hydroxy-2-(methylaminomethyl)butanoic acid
CID 117236956

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one?
The IUPAC name of 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one (CID 123468742) is 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one.
What is the SMILES notation for 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one?
The canonical SMILES for 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one is CC(=C=O)C(CCO)CCO.
What is the InChIKey of 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one?
The InChIKey is MMUCVCCSQBLEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(6-11)8(2-4-9)3-5-10/h8-10H,2-5H2,1H3.
What are the key properties of 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one?
5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one has a molecular weight of 158.20 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(2-hydroxyethyl)-2-methylpent-1-en-1-one is sourced from PubChem (CID 123468742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).