2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C13H23ClO — CID 130719358

IUPAC2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCC(Cl)C(C)CC1CC2CCCCC2O1
InChIInChI=1S/C13H23ClO/c1-9(10(2)14)7-12-8-11-5-3-4-6-13(11)15-12/h9-13H,3-8H2,1-2H3
InChIKeySUSZFXHLRMZLGV-UHFFFAOYSA-N
MW230.78 g/mol
LogP3.99
Rot. Bonds3

About 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 130719358) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID130719358
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCC(Cl)C(C)CC1CC2CCCCC2O1
InChIInChI=1S/C13H23ClO/c1-9(10(2)14)7-12-8-11-5-3-4-6-13(11)15-12/h9-13H,3-8H2,1-2H3
InChIKeySUSZFXHLRMZLGV-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran 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 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 130719358) is 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is CC(Cl)C(C)CC1CC2CCCCC2O1.
What is the InChIKey of 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is SUSZFXHLRMZLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c1-9(10(2)14)7-12-8-11-5-3-4-6-13(11)15-12/h9-13H,3-8H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 230.78 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 130719358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).