4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one

C10H16O4 — CID 14589113

IUPAC4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1C(O)C=C(CO)C(=O)C1O
InChIInChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3
InChIKeyHPZJQYJGKPNSIZ-UHFFFAOYSA-N
MW200.23 g/mol
LogP-0.52
Rot. Bonds2

About 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one

4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 14589113) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID14589113
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1C(O)C=C(CO)C(=O)C1O
InChIInChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3
InChIKeyHPZJQYJGKPNSIZ-UHFFFAOYSA-N
XLogP-0.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
CID 11230906
NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-
CID 13818684
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145965341
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
[(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 15699875
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 145978329
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541
(4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15939501

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one (CID 14589113) is 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is CC(C)C1C(O)C=C(CO)C(=O)C1O.
What is the InChIKey of 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is HPZJQYJGKPNSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3.
What are the key properties of 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one?
4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 200.23 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 14589113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).