1-butyl-3-chloro-5,5-dimethylcyclohexene

C12H21Cl — CID 65174791

IUPAC1-butyl-3-chloro-5,5-dimethylcyclohexene
SMILESCCCCC1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C12H21Cl/c1-4-5-6-10-7-11(13)9-12(2,3)8-10/h7,11H,4-6,8-9H2,1-3H3
InChIKeyMKLMJXQYYCBBMB-UHFFFAOYSA-N
MW200.75 g/mol
LogP4.53
Rot. Bonds3

About 1-butyl-3-chloro-5,5-dimethylcyclohexene

1-butyl-3-chloro-5,5-dimethylcyclohexene (PubChem CID 65174791) has the molecular formula C12H21Cl and a molecular weight of 200.75 g/mol. Its IUPAC name is 1-butyl-3-chloro-5,5-dimethylcyclohexene.

Molecular Properties

Compound Name1-butyl-3-chloro-5,5-dimethylcyclohexene
PubChem CID65174791
Molecular FormulaC12H21Cl
Molecular Weight200.75 g/mol
Exact Mass200.13
IUPAC Name1-butyl-3-chloro-5,5-dimethylcyclohexene
SMILESCCCCC1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C12H21Cl/c1-4-5-6-10-7-11(13)9-12(2,3)8-10/h7,11H,4-6,8-9H2,1-3H3
InChIKeyMKLMJXQYYCBBMB-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.75
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-5,5-dimethylcyclohexene?
The IUPAC name of 1-butyl-3-chloro-5,5-dimethylcyclohexene (CID 65174791) is 1-butyl-3-chloro-5,5-dimethylcyclohexene.
What is the SMILES notation for 1-butyl-3-chloro-5,5-dimethylcyclohexene?
The canonical SMILES for 1-butyl-3-chloro-5,5-dimethylcyclohexene is CCCCC1=CC(Cl)CC(C)(C)C1.
What is the InChIKey of 1-butyl-3-chloro-5,5-dimethylcyclohexene?
The InChIKey is MKLMJXQYYCBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl/c1-4-5-6-10-7-11(13)9-12(2,3)8-10/h7,11H,4-6,8-9H2,1-3H3.
What are the key properties of 1-butyl-3-chloro-5,5-dimethylcyclohexene?
1-butyl-3-chloro-5,5-dimethylcyclohexene has a molecular weight of 200.75 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-5,5-dimethylcyclohexene is sourced from PubChem (CID 65174791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).