1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane

C12H21ClO — CID 103066139

IUPAC1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane
SMILESC=C(CCl)COC1CCCC(CC)C1
InChIInChI=1S/C12H21ClO/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h11-12H,2-9H2,1H3
InChIKeySCQSMPDTMRILAZ-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.77
Rot. Bonds5

About 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane

1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane (PubChem CID 103066139) 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-ethylcyclohexane.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane
PubChem CID103066139
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane
SMILESC=C(CCl)COC1CCCC(CC)C1
InChIInChI=1S/C12H21ClO/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h11-12H,2-9H2,1H3
InChIKeySCQSMPDTMRILAZ-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.77
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-ethylcyclohexane?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane (CID 103066139) is 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane is C=C(CCl)COC1CCCC(CC)C1.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane?
The InChIKey is SCQSMPDTMRILAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h11-12H,2-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane?
1-[2-(chloromethyl)prop-2-enoxy]-3-ethylcyclohexane has a molecular weight of 216.75 g/mol, XLogP of 3.77, 5 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-ethylcyclohexane is sourced from PubChem (CID 103066139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).