7-butoxy-1-chloro-7-methyloctane

C13H27ClO — CID 166130931

IUPAC7-butoxy-1-chloro-7-methyloctane
SMILESCCCCOC(C)(C)CCCCCCCl
InChIInChI=1S/C13H27ClO/c1-4-5-12-15-13(2,3)10-8-6-7-9-11-14/h4-12H2,1-3H3
InChIKeyHHDXXUGWFZWOBB-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.77
Rot. Bonds10

About 7-butoxy-1-chloro-7-methyloctane

7-butoxy-1-chloro-7-methyloctane (PubChem CID 166130931) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 7-butoxy-1-chloro-7-methyloctane.

Molecular Properties

Compound Name7-butoxy-1-chloro-7-methyloctane
PubChem CID166130931
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name7-butoxy-1-chloro-7-methyloctane
SMILESCCCCOC(C)(C)CCCCCCCl
InChIInChI=1S/C13H27ClO/c1-4-5-12-15-13(2,3)10-8-6-7-9-11-14/h4-12H2,1-3H3
InChIKeyHHDXXUGWFZWOBB-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 54.77
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 7-butoxy-1-chloro-7-methyloctane with MolForge

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

Launch Full Analysis

Related Compounds

2-dodecoxy-2-methyltetradecane
CID 158074564
1-chloro-6-methyl-6-(3-methylbutoxy)heptane
CID 170630353
2-(3-butoxy-3-methylbutoxy)-2-methylpentane
CID 130387675
2-methyl-2-propoxyhexane
CID 91043348
2-ethoxy-2-methylundecane
CID 150956805
2-methylicosan-2-yloxysilane
CID 173002328
2-[2-(2-methyloctan-2-yloxy)ethoxy]ethanol
CID 142712379
7-(3-chloropropyl)-7-methyltridecane
CID 135291324
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
4-(2-methylhexan-2-yloxy)butanal
CID 87079599
2-(2-chloroethoxy)-2-methylpropane;2-(chloromethoxy)-2-methylpropane;2-(3-chloropropoxy)-2-methylpropane;1-[(2-methylpropan-2-yl)oxy]butane
CID 158473936
1-chloropentane;pentadecane
CID 174295582

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1-chloro-7-methyloctane?
The IUPAC name of 7-butoxy-1-chloro-7-methyloctane (CID 166130931) is 7-butoxy-1-chloro-7-methyloctane.
What is the SMILES notation for 7-butoxy-1-chloro-7-methyloctane?
The canonical SMILES for 7-butoxy-1-chloro-7-methyloctane is CCCCOC(C)(C)CCCCCCCl.
What is the InChIKey of 7-butoxy-1-chloro-7-methyloctane?
The InChIKey is HHDXXUGWFZWOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-4-5-12-15-13(2,3)10-8-6-7-9-11-14/h4-12H2,1-3H3.
What are the key properties of 7-butoxy-1-chloro-7-methyloctane?
7-butoxy-1-chloro-7-methyloctane has a molecular weight of 234.81 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1-chloro-7-methyloctane is sourced from PubChem (CID 166130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).