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

C13H18O4 — CID 614022

IUPAC3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
SMILESCCCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,15,17H,4-6H2,1-3H3
InChIKeyNRMNDJSDOFWISH-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.61
Rot. Bonds4

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

3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one (PubChem CID 614022) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
PubChem CID614022
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
SMILESCCCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,15,17H,4-6H2,1-3H3
InChIKeyNRMNDJSDOFWISH-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one
CID 550863
1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one
CID 71104379
2,6-dihydroxy-4,5-di(octanoyl)cyclohexa-2,4-dien-1-one
CID 67913632
1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentan-1-one
CID 90261173
methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate
CID 7048834
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
ethane;1-phenylpentan-1-one
CID 143728184
(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
CID 102115575
4-[1-[3-hexanoyl-2,4,6-trihydroxy-5-[1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 46237764
4-hydroxy-2-methyl-3-pentanoylbenzoic acid
CID 70601986
7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione
CID 162949685
1-(6-pentanoyl-2-pyridinyl)pentan-1-one
CID 169018185

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one (CID 614022) is 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one is CCCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O.
What is the InChIKey of 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
The InChIKey is NRMNDJSDOFWISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,15,17H,4-6H2,1-3H3.
What are the key properties of 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one?
3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 614022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).