4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one

C8H14O5 — CID 154093889

IUPAC4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
SMILESC=CC(=O)C(O)C(CO)(CO)CO
InChIInChI=1S/C8H14O5/c1-2-6(12)7(13)8(3-9,4-10)5-11/h2,7,9-11,13H,1,3-5H2
InChIKeyUKWUYZVCJPZTFE-UHFFFAOYSA-N
MW190.19 g/mol
LogP-1.93
Rot. Bonds6

About 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one

4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one (PubChem CID 154093889) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
PubChem CID154093889
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
SMILESC=CC(=O)C(O)C(CO)(CO)CO
InChIInChI=1S/C8H14O5/c1-2-6(12)7(13)8(3-9,4-10)5-11/h2,7,9-11,13H,1,3-5H2
InChIKeyUKWUYZVCJPZTFE-UHFFFAOYSA-N
XLogP-1.93
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
6-Hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 58363733
4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxyhepta-1,6-diene-3,5-dione
CID 140337972
4,6-Dihydroxy-5,5-bis(hydroxymethyl)-2-methylhex-1-en-3-one
CID 153699112
4,6-Dihydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)hex-1-en-3-one
CID 160034138
4,6-Dihydroxy-5,5-dimethylhex-1-en-3-one
CID 160633194
1-Hydroxy-1-(3-methyloxetan-3-yl)but-3-en-2-one
CID 174496740
4,6-Dihydroxyhex-1-en-3-one
CID 174516368
4,6-Dihydroxy-4-methylhept-1-en-3-one
CID 174571199
1-(3-Ethyloxetan-3-yl)-1-hydroxybut-3-en-2-one
CID 174680143
4-Hydroxy-5,5-dimethylhex-1-en-3-one
CID 13100171
6-Hydroxy-5,5-dimethylhex-1-en-3-one
CID 158112612

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
The IUPAC name of 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one (CID 154093889) is 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one.
What is the SMILES notation for 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
The canonical SMILES for 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one is C=CC(=O)C(O)C(CO)(CO)CO.
What is the InChIKey of 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
The InChIKey is UKWUYZVCJPZTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-2-6(12)7(13)8(3-9,4-10)5-11/h2,7,9-11,13H,1,3-5H2.
What are the key properties of 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one has a molecular weight of 190.19 g/mol, XLogP of -1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one is sourced from PubChem (CID 154093889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).