1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane

C12H23ClO — CID 65180902

IUPAC1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane
SMILESCCOCCCC1CC(C)CCC1Cl
InChIInChI=1S/C12H23ClO/c1-3-14-8-4-5-11-9-10(2)6-7-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyLRLIQZXEOKETFS-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.85
Rot. Bonds5

About 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane

1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane (PubChem CID 65180902) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane
PubChem CID65180902
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane
SMILESCCOCCCC1CC(C)CCC1Cl
InChIInChI=1S/C12H23ClO/c1-3-14-8-4-5-11-9-10(2)6-7-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyLRLIQZXEOKETFS-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane?
The IUPAC name of 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane (CID 65180902) is 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane.
What is the SMILES notation for 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane?
The canonical SMILES for 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane is CCOCCCC1CC(C)CCC1Cl.
What is the InChIKey of 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane?
The InChIKey is LRLIQZXEOKETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-3-14-8-4-5-11-9-10(2)6-7-12(11)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane?
1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane has a molecular weight of 218.77 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-ethoxypropyl)-4-methylcyclohexane is sourced from PubChem (CID 65180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).