2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane

C12H23ClO — CID 66345126

IUPAC2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane
SMILESCC(C)CCCOC1CC(Cl)C1(C)C
InChIInChI=1S/C12H23ClO/c1-9(2)6-5-7-14-11-8-10(13)12(11,3)4/h9-11H,5-8H2,1-4H3
InChIKeyWGJKFBWPPOITSA-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.85
Rot. Bonds5

About 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane

2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane (PubChem CID 66345126) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane.

Molecular Properties

Compound Name2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane
PubChem CID66345126
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane
SMILESCC(C)CCCOC1CC(Cl)C1(C)C
InChIInChI=1S/C12H23ClO/c1-9(2)6-5-7-14-11-8-10(13)12(11,3)4/h9-11H,5-8H2,1-4H3
InChIKeyWGJKFBWPPOITSA-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.85
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 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane?
The IUPAC name of 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane (CID 66345126) is 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane.
What is the SMILES notation for 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane?
The canonical SMILES for 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane is CC(C)CCCOC1CC(Cl)C1(C)C.
What is the InChIKey of 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane?
The InChIKey is WGJKFBWPPOITSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-9(2)6-5-7-14-11-8-10(13)12(11,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane?
2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane has a molecular weight of 218.77 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane is sourced from PubChem (CID 66345126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).