[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane

C12H21Cl — CID 79335620

IUPAC[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane
SMILESCC(C)C(=CC1CCCCC1)CCl
InChIInChI=1S/C12H21Cl/c1-10(2)12(9-13)8-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyWPPWQQSYAWBSQV-UHFFFAOYSA-N
MW200.75 g/mol
LogP4.39
Rot. Bonds3

About [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane

[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane (PubChem CID 79335620) has the molecular formula C12H21Cl and a molecular weight of 200.75 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane
PubChem CID79335620
Molecular FormulaC12H21Cl
Molecular Weight200.75 g/mol
Exact Mass200.13
IUPAC Name[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane
SMILESCC(C)C(=CC1CCCCC1)CCl
InChIInChI=1S/C12H21Cl/c1-10(2)12(9-13)8-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyWPPWQQSYAWBSQV-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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 [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane?
The IUPAC name of [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane (CID 79335620) is [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane.
What is the SMILES notation for [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane?
The canonical SMILES for [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane is CC(C)C(=CC1CCCCC1)CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane?
The InChIKey is WPPWQQSYAWBSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl/c1-10(2)12(9-13)8-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane?
[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane has a molecular weight of 200.75 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane is sourced from PubChem (CID 79335620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).