3-(3-chloro-5,5-dimethylhexyl)cyclobutene

C12H21Cl — CID 129190306

IUPAC3-(3-chloro-5,5-dimethylhexyl)cyclobutene
SMILESCC(C)(C)CC(Cl)CCC1C=CC1
InChIInChI=1S/C12H21Cl/c1-12(2,3)9-11(13)8-7-10-5-4-6-10/h4-5,10-11H,6-9H2,1-3H3
InChIKeyYFHCOHFWUFICDZ-UHFFFAOYSA-N
MW200.75 g/mol
LogP4.39
Rot. Bonds4

About 3-(3-chloro-5,5-dimethylhexyl)cyclobutene

3-(3-chloro-5,5-dimethylhexyl)cyclobutene (PubChem CID 129190306) has the molecular formula C12H21Cl and a molecular weight of 200.75 g/mol. Its IUPAC name is 3-(3-chloro-5,5-dimethylhexyl)cyclobutene.

Molecular Properties

Compound Name3-(3-chloro-5,5-dimethylhexyl)cyclobutene
PubChem CID129190306
Molecular FormulaC12H21Cl
Molecular Weight200.75 g/mol
Exact Mass200.13
IUPAC Name3-(3-chloro-5,5-dimethylhexyl)cyclobutene
SMILESCC(C)(C)CC(Cl)CCC1C=CC1
InChIInChI=1S/C12H21Cl/c1-12(2,3)9-11(13)8-7-10-5-4-6-10/h4-5,10-11H,6-9H2,1-3H3
InChIKeyYFHCOHFWUFICDZ-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.75
LogP ≤ 54.39
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 3-(3-chloro-5,5-dimethylhexyl)cyclobutene?
The IUPAC name of 3-(3-chloro-5,5-dimethylhexyl)cyclobutene (CID 129190306) is 3-(3-chloro-5,5-dimethylhexyl)cyclobutene.
What is the SMILES notation for 3-(3-chloro-5,5-dimethylhexyl)cyclobutene?
The canonical SMILES for 3-(3-chloro-5,5-dimethylhexyl)cyclobutene is CC(C)(C)CC(Cl)CCC1C=CC1.
What is the InChIKey of 3-(3-chloro-5,5-dimethylhexyl)cyclobutene?
The InChIKey is YFHCOHFWUFICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl/c1-12(2,3)9-11(13)8-7-10-5-4-6-10/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 3-(3-chloro-5,5-dimethylhexyl)cyclobutene?
3-(3-chloro-5,5-dimethylhexyl)cyclobutene has a molecular weight of 200.75 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5,5-dimethylhexyl)cyclobutene is sourced from PubChem (CID 129190306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).