5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one

C13H18O4 — CID 131700125

IUPAC5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
SMILESCCCCC(=O)C1=C(O)C(C)(O)C(=O)C=C1C
InChIInChI=1S/C13H18O4/c1-4-5-6-9(14)11-8(2)7-10(15)13(3,17)12(11)16/h7,16-17H,4-6H2,1-3H3
InChIKeyXUYLTLISUPQZFE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds4

About 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one

5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one (PubChem CID 131700125) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
PubChem CID131700125
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
SMILESCCCCC(=O)C1=C(O)C(C)(O)C(=O)C=C1C
InChIInChI=1S/C13H18O4/c1-4-5-6-9(14)11-8(2)7-10(15)13(3,17)12(11)16/h7,16-17H,4-6H2,1-3H3
InChIKeyXUYLTLISUPQZFE-UHFFFAOYSA-N
XLogP1.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611
(R,Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700081
(Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700086
(R)-2,9-dihydroxy-2-methyl-5,6,7,8-tetrahydro-1H-benzo[7]annulene-1,3(2H)-dione
CID 131700109
2,9-dihydroxy-2-methyl-5,6,7,8-tetrahydro-1H-benzo[7]annulene-1,3(2H)-dione
CID 131700110
(R,Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700122
(Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700126
(R,Z)-2-hydroxy-6-(1-hydroxypentylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700127
(6R)-2-[(E)-hex-4-enoyl]-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
CID 162397142
(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 162397850
3,5,6-Trihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 164670688
3,5,6-Trihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(3-methyl-2-oxobutyl)cyclohexa-2,4-dien-1-one
CID 111412

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one (CID 131700125) is 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one is CCCCC(=O)C1=C(O)C(C)(O)C(=O)C=C1C.
What is the InChIKey of 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
The InChIKey is XUYLTLISUPQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-6-9(14)11-8(2)7-10(15)13(3,17)12(11)16/h7,16-17H,4-6H2,1-3H3.
What are the key properties of 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 131700125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).