[(3R,4S)-4-chlorohexan-3-yl] formate

C7H13ClO2 — CID 163819810

IUPAC[(3R,4S)-4-chlorohexan-3-yl] formate
SMILESCC[C@H](Cl)[C@@H](CC)OC=O
InChIInChI=1S/C7H13ClO2/c1-3-6(8)7(4-2)10-5-9/h5-7H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyNUKFZAQFMYLWGJ-NKWVEPMBSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds5

About [(3R,4S)-4-chlorohexan-3-yl] formate

[(3R,4S)-4-chlorohexan-3-yl] formate (PubChem CID 163819810) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is [(3R,4S)-4-chlorohexan-3-yl] formate.

Molecular Properties

Compound Name[(3R,4S)-4-chlorohexan-3-yl] formate
PubChem CID163819810
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name[(3R,4S)-4-chlorohexan-3-yl] formate
SMILESCC[C@H](Cl)[C@@H](CC)OC=O
InChIInChI=1S/C7H13ClO2/c1-3-6(8)7(4-2)10-5-9/h5-7H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyNUKFZAQFMYLWGJ-NKWVEPMBSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R,4S)-4-chlorohexan-3-yl] formate 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 [(3R,4S)-4-chlorohexan-3-yl] formate?
The IUPAC name of [(3R,4S)-4-chlorohexan-3-yl] formate (CID 163819810) is [(3R,4S)-4-chlorohexan-3-yl] formate.
What is the SMILES notation for [(3R,4S)-4-chlorohexan-3-yl] formate?
The canonical SMILES for [(3R,4S)-4-chlorohexan-3-yl] formate is CC[C@H](Cl)[C@@H](CC)OC=O.
What is the InChIKey of [(3R,4S)-4-chlorohexan-3-yl] formate?
The InChIKey is NUKFZAQFMYLWGJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-3-6(8)7(4-2)10-5-9/h5-7H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of [(3R,4S)-4-chlorohexan-3-yl] formate?
[(3R,4S)-4-chlorohexan-3-yl] formate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-chlorohexan-3-yl] formate is sourced from PubChem (CID 163819810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).