1-chlorohexane

C6H13Cl — CID 10992

IUPAC1-chlorohexane
SMILESCCCCCCCl
InChIInChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKeyMLRVZFYXUZQSRU-UHFFFAOYSA-N
MW120.62 g/mol
LogP2.81
Rot. Bonds4

About 1-chlorohexane

1-chlorohexane (PubChem CID 10992) has the molecular formula C6H13Cl and a molecular weight of 120.62 g/mol. Its IUPAC name is 1-chlorohexane.

Molecular Properties

Compound Name1-chlorohexane
PubChem CID10992
Molecular FormulaC6H13Cl
Molecular Weight120.62 g/mol
Exact Mass120.07
IUPAC Name1-chlorohexane
SMILESCCCCCCCl
InChIInChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKeyMLRVZFYXUZQSRU-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohexane?
The IUPAC name of 1-chlorohexane (CID 10992) is 1-chlorohexane.
What is the SMILES notation for 1-chlorohexane?
The canonical SMILES for 1-chlorohexane is CCCCCCCl.
What is the InChIKey of 1-chlorohexane?
The InChIKey is MLRVZFYXUZQSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3.
What are the key properties of 1-chlorohexane?
1-chlorohexane has a molecular weight of 120.62 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexane is sourced from PubChem (CID 10992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).