6,6-dihydroxyhex-3-en-2-one

C6H10O3 — CID 91384953

IUPAC6,6-dihydroxyhex-3-en-2-one
SMILESCC(=O)C=CCC(O)O
InChIInChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-3,6,8-9H,4H2,1H3
InChIKeyNHPFCAMVSCAAIE-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.17
Rot. Bonds3

About 6,6-dihydroxyhex-3-en-2-one

6,6-dihydroxyhex-3-en-2-one (PubChem CID 91384953) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 6,6-dihydroxyhex-3-en-2-one.

Molecular Properties

Compound Name6,6-dihydroxyhex-3-en-2-one
PubChem CID91384953
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name6,6-dihydroxyhex-3-en-2-one
SMILESCC(=O)C=CCC(O)O
InChIInChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-3,6,8-9H,4H2,1H3
InChIKeyNHPFCAMVSCAAIE-UHFFFAOYSA-N
XLogP-0.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(e)-1-Hydroxy-3-penten-2-one
CID 10261054
(z)-1-Hydroxy-3-penten-2-one
CID 14931195
(E)-6-Hydroxyhex-3-en-2-one
CID 15778143
Hydroxypentenon
CID 57090446
5,5-Dihydroxypent-3-en-2-one
CID 13433791
6-Hydroxyhept-3-en-2-one
CID 54170810
7-Hydroxyhept-4-en-3-one
CID 91613454
Dihydroxymethylheptenon
CID 129641726
1-Hydroxy-3-hexene-2,5-dione
CID 132277944
cesium (E,5R)-6-hydroxy-5-methylhex-3-en-2-one
CID 135015038
(Z)-5,5-dihydroxypent-3-en-2-one
CID 45085099
(1Z,4E)-1-hydroxyhexa-1,4-dien-3-one
CID 57976687

Frequently Asked Questions

What is the IUPAC name of 6,6-dihydroxyhex-3-en-2-one?
The IUPAC name of 6,6-dihydroxyhex-3-en-2-one (CID 91384953) is 6,6-dihydroxyhex-3-en-2-one.
What is the SMILES notation for 6,6-dihydroxyhex-3-en-2-one?
The canonical SMILES for 6,6-dihydroxyhex-3-en-2-one is CC(=O)C=CCC(O)O.
What is the InChIKey of 6,6-dihydroxyhex-3-en-2-one?
The InChIKey is NHPFCAMVSCAAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-3,6,8-9H,4H2,1H3.
What are the key properties of 6,6-dihydroxyhex-3-en-2-one?
6,6-dihydroxyhex-3-en-2-one has a molecular weight of 130.14 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxyhex-3-en-2-one is sourced from PubChem (CID 91384953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).