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2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione

C20H30O4 — CID 3129659

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCC(C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C20H30O4/c1-6-7-12(17-13(21)8-19(2,3)9-14(17)22)18-15(23)10-20(4,5)11-16(18)24/h12,17,23H,6-11H2,1-5H3
InChIKeyVQVUOEGXGXTZRM-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.18
Rot. Bonds4

About 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione

2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3129659) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3129659
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCC(C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C20H30O4/c1-6-7-12(17-13(21)8-19(2,3)9-14(17)22)18-15(23)10-20(4,5)11-16(18)24/h12,17,23H,6-11H2,1-5H3
InChIKeyVQVUOEGXGXTZRM-UHFFFAOYSA-N
XLogP4.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione (CID 3129659) is 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione is CCCC(C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is VQVUOEGXGXTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-7-12(17-13(21)8-19(2,3)9-14(17)22)18-15(23)10-20(4,5)11-16(18)24/h12,17,23H,6-11H2,1-5H3.
What are the key properties of 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 334.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3129659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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