4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane

C19H37Cl — CID 66034185

IUPAC4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
SMILESCCCCC1CCC(CCl)(CC(CC)CCCC)CC1
InChIInChI=1S/C19H37Cl/c1-4-7-9-17(6-3)15-19(16-20)13-11-18(12-14-19)10-8-5-2/h17-18H,4-16H2,1-3H3
InChIKeyDMTACFFAZNMLKW-UHFFFAOYSA-N
MW300.96 g/mol
LogP7.20
Rot. Bonds10

About 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane

4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane (PubChem CID 66034185) has the molecular formula C19H37Cl and a molecular weight of 300.96 g/mol. Its IUPAC name is 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane.

Molecular Properties

Compound Name4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
PubChem CID66034185
Molecular FormulaC19H37Cl
Molecular Weight300.96 g/mol
Exact Mass300.26
IUPAC Name4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
SMILESCCCCC1CCC(CCl)(CC(CC)CCCC)CC1
InChIInChI=1S/C19H37Cl/c1-4-7-9-17(6-3)15-19(16-20)13-11-18(12-14-19)10-8-5-2/h17-18H,4-16H2,1-3H3
InChIKeyDMTACFFAZNMLKW-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.96
LogP ≤ 57.20
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

4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
[4-ethyl-1-(2-ethylhexyl)cyclohexyl]methanamine
CID 65393906
1-(2-ethylhexyl)-4-propylcycloheptan-1-ol
CID 65090653
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
CID 66036427
4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
CID 107893115
3-(chloromethyl)-3-(2-ethylhexyl)oxane
CID 66033685
[1-(2-ethylhexyl)-4-propan-2-ylcyclohexyl]methanamine
CID 65425074
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
1-[4-tert-butyl-1-(2-ethylhexyl)cyclohexyl]-N-methylmethanamine
CID 63507882
3-amino-1-(2-ethylhexyl)cyclobutan-1-ol
CID 80561259
N-[[4-butyl-1-(2-methylpropyl)cyclohexyl]methyl]propan-2-amine
CID 63523282
1-(4-butylcyclohexyl)-3-ethylheptan-1-ol
CID 114981328

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane?
The IUPAC name of 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane (CID 66034185) is 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane.
What is the SMILES notation for 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane?
The canonical SMILES for 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane is CCCCC1CCC(CCl)(CC(CC)CCCC)CC1.
What is the InChIKey of 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane?
The InChIKey is DMTACFFAZNMLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37Cl/c1-4-7-9-17(6-3)15-19(16-20)13-11-18(12-14-19)10-8-5-2/h17-18H,4-16H2,1-3H3.
What are the key properties of 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane?
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane has a molecular weight of 300.96 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane is sourced from PubChem (CID 66034185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).