4-(4-chlorobutan-2-yl)-1-methylcyclohexene

C11H19Cl — CID 123381181

IUPAC4-(4-chlorobutan-2-yl)-1-methylcyclohexene
SMILESCC1=CCC(C(C)CCCl)CC1
InChIInChI=1S/C11H19Cl/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-11H,4-8H2,1-2H3
InChIKeyZPSIDIWNTFLHCT-UHFFFAOYSA-N
MW186.73 g/mol
LogP4.00
Rot. Bonds3

About 4-(4-chlorobutan-2-yl)-1-methylcyclohexene

4-(4-chlorobutan-2-yl)-1-methylcyclohexene (PubChem CID 123381181) has the molecular formula C11H19Cl and a molecular weight of 186.73 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name4-(4-chlorobutan-2-yl)-1-methylcyclohexene
PubChem CID123381181
Molecular FormulaC11H19Cl
Molecular Weight186.73 g/mol
Exact Mass186.12
IUPAC Name4-(4-chlorobutan-2-yl)-1-methylcyclohexene
SMILESCC1=CCC(C(C)CCCl)CC1
InChIInChI=1S/C11H19Cl/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-11H,4-8H2,1-2H3
InChIKeyZPSIDIWNTFLHCT-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
CID 59610016
2-[(1S)-4-methylcyclohex-3-en-1-yl]-1-tritiopropan-1-ol
CID 10931690
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
CID 46193733
N,N-dibutyl-3-(4-methylcyclohex-3-en-1-yl)butan-1-amine
CID 102454968
1-[3-(4-methylcyclohex-3-en-1-yl)butyl]piperazine
CID 74332643
methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
CID 85377687
N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
CID 46193738
4-(6-ethyl-5,5-dimethyloct-6-en-2-yl)-1-methylcyclohexene
CID 123628126
1-cyclopentylethanol;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
CID 18968481
2-(4-methylcyclohex-3-en-1-yl)propyl-triphenylgermane
CID 86023740
triethoxy-[(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propyl]silane
CID 124629998

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-yl)-1-methylcyclohexene?
The IUPAC name of 4-(4-chlorobutan-2-yl)-1-methylcyclohexene (CID 123381181) is 4-(4-chlorobutan-2-yl)-1-methylcyclohexene.
What is the SMILES notation for 4-(4-chlorobutan-2-yl)-1-methylcyclohexene?
The canonical SMILES for 4-(4-chlorobutan-2-yl)-1-methylcyclohexene is CC1=CCC(C(C)CCCl)CC1.
What is the InChIKey of 4-(4-chlorobutan-2-yl)-1-methylcyclohexene?
The InChIKey is ZPSIDIWNTFLHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-11H,4-8H2,1-2H3.
What are the key properties of 4-(4-chlorobutan-2-yl)-1-methylcyclohexene?
4-(4-chlorobutan-2-yl)-1-methylcyclohexene has a molecular weight of 186.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 123381181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).