4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane

C16H31ClO — CID 66036045

IUPAC4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane
SMILESCCOCCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31ClO/c1-5-18-12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14H,5-13H2,1-4H3
InChIKeyMJXLLKDMAXWAMZ-UHFFFAOYSA-N
MW274.88 g/mol
LogP5.26
Rot. Bonds6

About 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane

4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane (PubChem CID 66036045) has the molecular formula C16H31ClO and a molecular weight of 274.88 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane
PubChem CID66036045
Molecular FormulaC16H31ClO
Molecular Weight274.88 g/mol
Exact Mass274.21
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane
SMILESCCOCCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31ClO/c1-5-18-12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14H,5-13H2,1-4H3
InChIKeyMJXLLKDMAXWAMZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane (CID 66036045) is 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane is CCOCCCC1(CCl)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane?
The InChIKey is MJXLLKDMAXWAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO/c1-5-18-12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane 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 4-tert-butyl-1-(chloromethyl)-1-(3-ethoxypropyl)cyclohexane is sourced from PubChem (CID 66036045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).