1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one

C12H20O — CID 174793746

IUPAC1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
SMILESCCC(=O)C1CC(C)=CC(C)C1C
InChIInChI=1S/C12H20O/c1-5-12(13)11-7-8(2)6-9(3)10(11)4/h6,9-11H,5,7H2,1-4H3
InChIKeyATDHLRZYDPQYQN-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds2

About 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one

1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one (PubChem CID 174793746) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
PubChem CID174793746
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
SMILESCCC(=O)C1CC(C)=CC(C)C1C
InChIInChI=1S/C12H20O/c1-5-12(13)11-7-8(2)6-9(3)10(11)4/h6,9-11H,5,7H2,1-4H3
InChIKeyATDHLRZYDPQYQN-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 71327435
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326
1,3,4,5-tetramethylcyclohexene
CID 12751050
1,3-dimethyl-4,5-bis(prop-1-en-2-yl)cyclohexene
CID 58674044
butan-2-one;2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 133065506
(1R,5R,6R)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966126
(3S,4R,5R)-5-methoxy-1,3,4-trimethylcyclohexene
CID 59954411
(1R,5R,6S)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966124
1-[(1S,2R)-2-methylcyclopropyl]propan-1-one
CID 124509499
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
1,3,4-trimethyl-5-methylsulfinylcyclohexene
CID 20651669

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one?
The IUPAC name of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one (CID 174793746) is 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one?
The canonical SMILES for 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one is CCC(=O)C1CC(C)=CC(C)C1C.
What is the InChIKey of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one?
The InChIKey is ATDHLRZYDPQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-12(13)11-7-8(2)6-9(3)10(11)4/h6,9-11H,5,7H2,1-4H3.
What are the key properties of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one?
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one is sourced from PubChem (CID 174793746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).