3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione

C17H28O2 — CID 118198184

IUPAC3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
SMILESCC(=O)C(C)C(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C17H28O2/c1-11-8-7-9-17(5,6)16(11)15(19)10-12(2)13(3)14(4)18/h7-8,11-13,16H,9-10H2,1-6H3
InChIKeyWGHNFZAMFBTFTG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.05
Rot. Bonds5

About 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione

3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione (PubChem CID 118198184) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
PubChem CID118198184
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
SMILESCC(=O)C(C)C(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C17H28O2/c1-11-8-7-9-17(5,6)16(11)15(19)10-12(2)13(3)14(4)18/h7-8,11-13,16H,9-10H2,1-6H3
InChIKeyWGHNFZAMFBTFTG-UHFFFAOYSA-N
XLogP4.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione?
The IUPAC name of 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione (CID 118198184) is 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione?
The canonical SMILES for 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione is CC(=O)C(C)C(C)CC(=O)C1C(C)C=CCC1(C)C.
What is the InChIKey of 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione?
The InChIKey is WGHNFZAMFBTFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11-8-7-9-17(5,6)16(11)15(19)10-12(2)13(3)14(4)18/h7-8,11-13,16H,9-10H2,1-6H3.
What are the key properties of 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione?
3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione has a molecular weight of 264.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione is sourced from PubChem (CID 118198184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).