1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane

C17H33ClO — CID 66036042

IUPAC1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane
SMILESCCCCOCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33ClO/c1-5-6-12-19-13-11-17(14-18)9-7-15(8-10-17)16(2,3)4/h15H,5-14H2,1-4H3
InChIKeyADRPQNGHAIBASM-UHFFFAOYSA-N
MW288.90 g/mol
LogP5.65
Rot. Bonds7

About 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane

1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane (PubChem CID 66036042) has the molecular formula C17H33ClO and a molecular weight of 288.90 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane.

Molecular Properties

Compound Name1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane
PubChem CID66036042
Molecular FormulaC17H33ClO
Molecular Weight288.90 g/mol
Exact Mass288.22
IUPAC Name1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane
SMILESCCCCOCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33ClO/c1-5-6-12-19-13-11-17(14-18)9-7-15(8-10-17)16(2,3)4/h15H,5-14H2,1-4H3
InChIKeyADRPQNGHAIBASM-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.90
LogP ≤ 55.65
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-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane?
The IUPAC name of 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane (CID 66036042) is 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane.
What is the SMILES notation for 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane?
The canonical SMILES for 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane is CCCCOCCC1(CCl)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane?
The InChIKey is ADRPQNGHAIBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO/c1-5-6-12-19-13-11-17(14-18)9-7-15(8-10-17)16(2,3)4/h15H,5-14H2,1-4H3.
What are the key properties of 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane?
1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane has a molecular weight of 288.90 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-4-tert-butyl-1-(chloromethyl)cyclohexane is sourced from PubChem (CID 66036042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).