(5S)-5-chloro-2-methylheptane

C8H17Cl — CID 3085973

IUPAC(5S)-5-chloro-2-methylheptane
SMILESCC[C@H](Cl)CCC(C)C
InChIInChI=1S/C8H17Cl/c1-4-8(9)6-5-7(2)3/h7-8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyGMLQONWBBDPDQO-QMMMGPOBSA-N
MW148.68 g/mol
LogP3.44
Rot. Bonds4

About (5S)-5-chloro-2-methylheptane

(5S)-5-chloro-2-methylheptane (PubChem CID 3085973) has the molecular formula C8H17Cl and a molecular weight of 148.68 g/mol. Its IUPAC name is (5S)-5-chloro-2-methylheptane.

Molecular Properties

Compound Name(5S)-5-chloro-2-methylheptane
PubChem CID3085973
Molecular FormulaC8H17Cl
Molecular Weight148.68 g/mol
Exact Mass148.10
IUPAC Name(5S)-5-chloro-2-methylheptane
SMILESCC[C@H](Cl)CCC(C)C
InChIInChI=1S/C8H17Cl/c1-4-8(9)6-5-7(2)3/h7-8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyGMLQONWBBDPDQO-QMMMGPOBSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5S)-5-chloro-2-methylheptane 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 (5S)-5-chloro-2-methylheptane?
The IUPAC name of (5S)-5-chloro-2-methylheptane (CID 3085973) is (5S)-5-chloro-2-methylheptane.
What is the SMILES notation for (5S)-5-chloro-2-methylheptane?
The canonical SMILES for (5S)-5-chloro-2-methylheptane is CC[C@H](Cl)CCC(C)C.
What is the InChIKey of (5S)-5-chloro-2-methylheptane?
The InChIKey is GMLQONWBBDPDQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17Cl/c1-4-8(9)6-5-7(2)3/h7-8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of (5S)-5-chloro-2-methylheptane?
(5S)-5-chloro-2-methylheptane has a molecular weight of 148.68 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-chloro-2-methylheptane is sourced from PubChem (CID 3085973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).