6-hexoxy-4,5-dihydroxyhex-1-en-3-one

C12H22O4 — CID 174551719

IUPAC6-hexoxy-4,5-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)C(O)COCCCCCC
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-16-9-11(14)12(15)10(13)4-2/h4,11-12,14-15H,2-3,5-9H2,1H3
InChIKeyZCYKYOYTMODTTH-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.06
Rot. Bonds10

About 6-hexoxy-4,5-dihydroxyhex-1-en-3-one

6-hexoxy-4,5-dihydroxyhex-1-en-3-one (PubChem CID 174551719) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 6-hexoxy-4,5-dihydroxyhex-1-en-3-one.

Molecular Properties

Compound Name6-hexoxy-4,5-dihydroxyhex-1-en-3-one
PubChem CID174551719
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name6-hexoxy-4,5-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)C(O)COCCCCCC
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-16-9-11(14)12(15)10(13)4-2/h4,11-12,14-15H,2-3,5-9H2,1H3
InChIKeyZCYKYOYTMODTTH-UHFFFAOYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174301593
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2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
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(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
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1-icosoxybutan-2-ol
CID 58176389

Frequently Asked Questions

What is the IUPAC name of 6-hexoxy-4,5-dihydroxyhex-1-en-3-one?
The IUPAC name of 6-hexoxy-4,5-dihydroxyhex-1-en-3-one (CID 174551719) is 6-hexoxy-4,5-dihydroxyhex-1-en-3-one.
What is the SMILES notation for 6-hexoxy-4,5-dihydroxyhex-1-en-3-one?
The canonical SMILES for 6-hexoxy-4,5-dihydroxyhex-1-en-3-one is C=CC(=O)C(O)C(O)COCCCCCC.
What is the InChIKey of 6-hexoxy-4,5-dihydroxyhex-1-en-3-one?
The InChIKey is ZCYKYOYTMODTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-7-8-16-9-11(14)12(15)10(13)4-2/h4,11-12,14-15H,2-3,5-9H2,1H3.
What are the key properties of 6-hexoxy-4,5-dihydroxyhex-1-en-3-one?
6-hexoxy-4,5-dihydroxyhex-1-en-3-one has a molecular weight of 230.30 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexoxy-4,5-dihydroxyhex-1-en-3-one is sourced from PubChem (CID 174551719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).