4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

C13H21ClO — CID 22887861

IUPAC4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCC1C=CCC(C)(C)C1C(=O)CCCCl
InChIInChI=1S/C13H21ClO/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4,6,10,12H,5,7-9H2,1-3H3
InChIKeyKBCSSGZPLFYJLY-UHFFFAOYSA-N
MW228.76 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one (PubChem CID 22887861) has the molecular formula C13H21ClO and a molecular weight of 228.76 g/mol. Its IUPAC name is 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
PubChem CID22887861
Molecular FormulaC13H21ClO
Molecular Weight228.76 g/mol
Exact Mass228.13
IUPAC Name4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCC1C=CCC(C)(C)C1C(=O)CCCCl
InChIInChI=1S/C13H21ClO/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4,6,10,12H,5,7-9H2,1-3H3
InChIKeyKBCSSGZPLFYJLY-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.76
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
CID 66809990
3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
CID 118198184
3-pentylselanyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 156811843
2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 156791197
N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide
CID 45097784
tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
CID 69261130
1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one
CID 139957728
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
CID 98228893
4-(2,6,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 156791196
3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one
CID 146487810
4-chloro-N-(2,2-dimethylcyclopropyl)butanamide
CID 63308432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one (CID 22887861) is 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one is CC1C=CCC(C)(C)C1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
The InChIKey is KBCSSGZPLFYJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4,6,10,12H,5,7-9H2,1-3H3.
What are the key properties of 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one?
4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one has a molecular weight of 228.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one is sourced from PubChem (CID 22887861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).