1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane

C15H30Cl2O2 — CID 19985406

IUPAC1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane
SMILESCCCCOC(Cl)C(CC(C)C)C(Cl)OCCCC
InChIInChI=1S/C15H30Cl2O2/c1-5-7-9-18-14(16)13(11-12(3)4)15(17)19-10-8-6-2/h12-15H,5-11H2,1-4H3
InChIKeyYIUIBOWABRHDSP-UHFFFAOYSA-N
MW313.31 g/mol
LogP5.41
Rot. Bonds12

About 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane

1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane (PubChem CID 19985406) has the molecular formula C15H30Cl2O2 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane.

Molecular Properties

Compound Name1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane
PubChem CID19985406
Molecular FormulaC15H30Cl2O2
Molecular Weight313.31 g/mol
Exact Mass312.16
IUPAC Name1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane
SMILESCCCCOC(Cl)C(CC(C)C)C(Cl)OCCCC
InChIInChI=1S/C15H30Cl2O2/c1-5-7-9-18-14(16)13(11-12(3)4)15(17)19-10-8-6-2/h12-15H,5-11H2,1-4H3
InChIKeyYIUIBOWABRHDSP-UHFFFAOYSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.31
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane 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 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane?
The IUPAC name of 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane (CID 19985406) is 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane.
What is the SMILES notation for 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane?
The canonical SMILES for 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane is CCCCOC(Cl)C(CC(C)C)C(Cl)OCCCC.
What is the InChIKey of 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane?
The InChIKey is YIUIBOWABRHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30Cl2O2/c1-5-7-9-18-14(16)13(11-12(3)4)15(17)19-10-8-6-2/h12-15H,5-11H2,1-4H3.
What are the key properties of 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane?
1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane has a molecular weight of 313.31 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-[butoxy(chloro)methyl]-1-chloro-4-methylpentane is sourced from PubChem (CID 19985406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).