4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane

C12H21ClO — CID 103066143

IUPAC4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane
SMILESC=C(CCl)COC1CCC(C)C(C)C1
InChIInChI=1S/C12H21ClO/c1-9(7-13)8-14-12-5-4-10(2)11(3)6-12/h10-12H,1,4-8H2,2-3H3
InChIKeyJYUTYEOIBPKVCW-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane

4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane (PubChem CID 103066143) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane
PubChem CID103066143
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane
SMILESC=C(CCl)COC1CCC(C)C(C)C1
InChIInChI=1S/C12H21ClO/c1-9(7-13)8-14-12-5-4-10(2)11(3)6-12/h10-12H,1,4-8H2,2-3H3
InChIKeyJYUTYEOIBPKVCW-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane (CID 103066143) is 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane is C=C(CCl)COC1CCC(C)C(C)C1.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane?
The InChIKey is JYUTYEOIBPKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-9(7-13)8-14-12-5-4-10(2)11(3)6-12/h10-12H,1,4-8H2,2-3H3.
What are the key properties of 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane?
4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane has a molecular weight of 216.75 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)prop-2-enoxy]-1,2-dimethylcyclohexane is sourced from PubChem (CID 103066143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).