2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione

C17H28O4 — CID 143393167

IUPAC2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione
SMILESCCCCCCCCCCCC1C(=O)C(O)=CC(=O)C1O
InChIInChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12-13,16,19-20H,2-11H2,1H3
InChIKeyZNMNRBPMIDSPOK-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.48
Rot. Bonds10

About 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione

2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione (PubChem CID 143393167) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione
PubChem CID143393167
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione
SMILESCCCCCCCCCCCC1C(=O)C(O)=CC(=O)C1O
InChIInChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12-13,16,19-20H,2-11H2,1H3
InChIKeyZNMNRBPMIDSPOK-UHFFFAOYSA-N
XLogP3.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Colletotricone A
CID 139591707
6-Hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
CID 130148091
Arthropsadiol C
CID 139584244
Colletotricone B
CID 139591708
(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
CID 163185738
CID 10065610
CID 10065610
Arthropsadiol B
CID 139587119
2-hydroxy-1-(4'R-isopropenyl-1-cyclohexen-1-yl)-1-propanone (R, S)
CID 91751455
2-hydroxy-1-(4'S-isopropenyl-1-cyclohexen-1-yl)-1-propanone (R, S)
CID 91751456
Faaarfpjxqmdfp-uhfffaoysa-
CID 50936860
2-(2,5-Dihydroxyundecan-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 69153913
(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione
CID 123152244

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione (CID 143393167) is 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione is CCCCCCCCCCCC1C(=O)C(O)=CC(=O)C1O.
What is the InChIKey of 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione?
The InChIKey is ZNMNRBPMIDSPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12-13,16,19-20H,2-11H2,1H3.
What are the key properties of 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione?
2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione has a molecular weight of 296.41 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-undecylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 143393167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).