1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane

C12H21ClO — CID 103066142

IUPAC1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane
SMILESC=C(CCl)COC1CC(C)CC(C)C1
InChIInChI=1S/C12H21ClO/c1-9-4-10(2)6-12(5-9)14-8-11(3)7-13/h9-10,12H,3-8H2,1-2H3
InChIKeyONRDXKXPQOZTFR-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.62
Rot. Bonds4

About 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane

1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane (PubChem CID 103066142) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane
PubChem CID103066142
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane
SMILESC=C(CCl)COC1CC(C)CC(C)C1
InChIInChI=1S/C12H21ClO/c1-9-4-10(2)6-12(5-9)14-8-11(3)7-13/h9-10,12H,3-8H2,1-2H3
InChIKeyONRDXKXPQOZTFR-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 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane (CID 103066142) is 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane is C=C(CCl)COC1CC(C)CC(C)C1.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane?
The InChIKey is ONRDXKXPQOZTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-9-4-10(2)6-12(5-9)14-8-11(3)7-13/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane?
1-[2-(chloromethyl)prop-2-enoxy]-3,5-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 1-[2-(chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane is sourced from PubChem (CID 103066142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).