4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one

C12H20O4 — CID 51136325

IUPAC4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
SMILESCCCCCC1=C(CO)C(O)C(O)CC1=O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h11-13,15-16H,2-7H2,1H3
InChIKeyQYIFDJWMAKATAN-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.55
Rot. Bonds5

About 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one

4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one (PubChem CID 51136325) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
PubChem CID51136325
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
SMILESCCCCCC1=C(CO)C(O)C(O)CC1=O
InChIInChI=1S/C12H20O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h11-13,15-16H,2-7H2,1H3
InChIKeyQYIFDJWMAKATAN-UHFFFAOYSA-N
XLogP0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 163063918
(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
CID 170989053
(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 102124555
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
5-(2-hydroxyethyl)-3-pentylcyclopent-2-en-1-one
CID 11521253
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
CID 70336436
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
3-methyl-2-pentyl-4-propoxycyclopent-2-en-1-one
CID 13117144
(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 100920332
2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
CID 14784789
3-hydroxy-2-pentylcyclohex-2-en-1-one
CID 70170609
2,3-dipentylcyclopent-2-en-1-one
CID 70016136

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one?
The IUPAC name of 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one (CID 51136325) is 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one is CCCCCC1=C(CO)C(O)C(O)CC1=O.
What is the InChIKey of 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one?
The InChIKey is QYIFDJWMAKATAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h11-13,15-16H,2-7H2,1H3.
What are the key properties of 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one?
4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one is sourced from PubChem (CID 51136325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).