3-[chloro(3-methylbutoxy)methyl]pentane

C11H23ClO — CID 23124417

IUPAC3-[chloro(3-methylbutoxy)methyl]pentane
SMILESCCC(CC)C(Cl)OCCC(C)C
InChIInChI=1S/C11H23ClO/c1-5-10(6-2)11(12)13-8-7-9(3)4/h9-11H,5-8H2,1-4H3
InChIKeyBAUQRVBKSQNPMN-UHFFFAOYSA-N
MW206.76 g/mol
LogP4.05
Rot. Bonds7

About 3-[chloro(3-methylbutoxy)methyl]pentane

3-[chloro(3-methylbutoxy)methyl]pentane (PubChem CID 23124417) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 3-[chloro(3-methylbutoxy)methyl]pentane.

Molecular Properties

Compound Name3-[chloro(3-methylbutoxy)methyl]pentane
PubChem CID23124417
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name3-[chloro(3-methylbutoxy)methyl]pentane
SMILESCCC(CC)C(Cl)OCCC(C)C
InChIInChI=1S/C11H23ClO/c1-5-10(6-2)11(12)13-8-7-9(3)4/h9-11H,5-8H2,1-4H3
InChIKeyBAUQRVBKSQNPMN-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[chloro(3-methylbutoxy)methyl]pentane 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-Chloro-4-methyloxane
CID 12438357
4-Chloro-3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 61733488
1-Chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane
CID 82790201
1-Chloro-3-methyl-5-(3,3,3-trifluoropropoxy)pentane
CID 82954092
3-(4-Chlorobutoxymethyl)-1,1,1-trifluoropentane
CID 152569749
4-(5-Chloropentoxymethyl)-2-methylhexane
CID 13748137
1-Chloro-4-(2-methylpropoxy)butane
CID 13748140
1-Butoxy-1-chloro-2-methylpropane
CID 15191827
1-Chloro-3-methyl-5-propan-2-yloxypentane
CID 21515989
3-(1-Chloroethyl)oxolane
CID 21698374
1-Butoxy-3-chloro-2-methylpropane
CID 22002810
1-(1-Chloro-2-ethylbutoxy)heptane
CID 23124325

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(3-methylbutoxy)methyl]pentane?
The IUPAC name of 3-[chloro(3-methylbutoxy)methyl]pentane (CID 23124417) is 3-[chloro(3-methylbutoxy)methyl]pentane.
What is the SMILES notation for 3-[chloro(3-methylbutoxy)methyl]pentane?
The canonical SMILES for 3-[chloro(3-methylbutoxy)methyl]pentane is CCC(CC)C(Cl)OCCC(C)C.
What is the InChIKey of 3-[chloro(3-methylbutoxy)methyl]pentane?
The InChIKey is BAUQRVBKSQNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-5-10(6-2)11(12)13-8-7-9(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-[chloro(3-methylbutoxy)methyl]pentane?
3-[chloro(3-methylbutoxy)methyl]pentane has a molecular weight of 206.76 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(3-methylbutoxy)methyl]pentane is sourced from PubChem (CID 23124417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).