1-(3-chlorobutyl)-3-ethylcyclohexane

C12H23Cl — CID 64514451

IUPAC1-(3-chlorobutyl)-3-ethylcyclohexane
SMILESCCC1CCCC(CCC(C)Cl)C1
InChIInChI=1S/C12H23Cl/c1-3-11-5-4-6-12(9-11)8-7-10(2)13/h10-12H,3-9H2,1-2H3
InChIKeyKMMCXFYHQVMYJM-UHFFFAOYSA-N
MW202.77 g/mol
LogP4.61
Rot. Bonds4

About 1-(3-chlorobutyl)-3-ethylcyclohexane

1-(3-chlorobutyl)-3-ethylcyclohexane (PubChem CID 64514451) has the molecular formula C12H23Cl and a molecular weight of 202.77 g/mol. Its IUPAC name is 1-(3-chlorobutyl)-3-ethylcyclohexane.

Molecular Properties

Compound Name1-(3-chlorobutyl)-3-ethylcyclohexane
PubChem CID64514451
Molecular FormulaC12H23Cl
Molecular Weight202.77 g/mol
Exact Mass202.15
IUPAC Name1-(3-chlorobutyl)-3-ethylcyclohexane
SMILESCCC1CCCC(CCC(C)Cl)C1
InChIInChI=1S/C12H23Cl/c1-3-11-5-4-6-12(9-11)8-7-10(2)13/h10-12H,3-9H2,1-2H3
InChIKeyKMMCXFYHQVMYJM-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane
CID 64507103
4-(3-ethylcyclohexyl)butan-2-ol
CID 64515545
1-(3-ethylcyclohexyl)pentan-3-amine
CID 64504617
1-ethyl-3-propylcyclohexane
CID 22129036
1-(3-bromohexyl)-3-ethylcyclohexane
CID 64507381
1-ethyl-4-(3-methylbutyl)cycloheptane
CID 123171853
1-(2-cyclobutylethyl)-3-ethylcyclobutane
CID 123886657
3-(3-ethylcyclohexyl)-1-phenylpropan-1-amine
CID 64505370
1,3-diethylcyclohexane;hexane;3-methylheptane
CID 164992405
[(1S,3R)-3-ethylcyclohexyl]methanol
CID 14940078
1,3-diethylcyclopentane
CID 530396
5-(3-ethylcyclopentyl)-N-methylpentan-2-amine
CID 166803719

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutyl)-3-ethylcyclohexane?
The IUPAC name of 1-(3-chlorobutyl)-3-ethylcyclohexane (CID 64514451) is 1-(3-chlorobutyl)-3-ethylcyclohexane.
What is the SMILES notation for 1-(3-chlorobutyl)-3-ethylcyclohexane?
The canonical SMILES for 1-(3-chlorobutyl)-3-ethylcyclohexane is CCC1CCCC(CCC(C)Cl)C1.
What is the InChIKey of 1-(3-chlorobutyl)-3-ethylcyclohexane?
The InChIKey is KMMCXFYHQVMYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl/c1-3-11-5-4-6-12(9-11)8-7-10(2)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(3-chlorobutyl)-3-ethylcyclohexane?
1-(3-chlorobutyl)-3-ethylcyclohexane has a molecular weight of 202.77 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutyl)-3-ethylcyclohexane is sourced from PubChem (CID 64514451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).