2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane

C16H31ClO — CID 55192065

IUPAC2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane
SMILESCCCCOCCC1CC(C(C)(C)C)CCC1Cl
InChIInChI=1S/C16H31ClO/c1-5-6-10-18-11-9-13-12-14(16(2,3)4)7-8-15(13)17/h13-15H,5-12H2,1-4H3
InChIKeyOEZREVZJANFWNZ-UHFFFAOYSA-N
MW274.88 g/mol
LogP5.26
Rot. Bonds6

About 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane

2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane (PubChem CID 55192065) has the molecular formula C16H31ClO and a molecular weight of 274.88 g/mol. Its IUPAC name is 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane.

Molecular Properties

Compound Name2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane
PubChem CID55192065
Molecular FormulaC16H31ClO
Molecular Weight274.88 g/mol
Exact Mass274.21
IUPAC Name2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane
SMILESCCCCOCCC1CC(C(C)(C)C)CCC1Cl
InChIInChI=1S/C16H31ClO/c1-5-6-10-18-11-9-13-12-14(16(2,3)4)7-8-15(13)17/h13-15H,5-12H2,1-4H3
InChIKeyOEZREVZJANFWNZ-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.88
LogP ≤ 55.26
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'}

Analyze 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane?
The IUPAC name of 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane (CID 55192065) is 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane.
What is the SMILES notation for 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane?
The canonical SMILES for 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane is CCCCOCCC1CC(C(C)(C)C)CCC1Cl.
What is the InChIKey of 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane?
The InChIKey is OEZREVZJANFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO/c1-5-6-10-18-11-9-13-12-14(16(2,3)4)7-8-15(13)17/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane?
2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane has a molecular weight of 274.88 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)-4-tert-butyl-1-chlorocyclohexane is sourced from PubChem (CID 55192065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).