1-chloroheptane

C7H15Cl — CID 12371

IUPAC1-chloroheptane
SMILESCCCCCCCCl
InChIInChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKeyDZMDPHNGKBEVRE-UHFFFAOYSA-N
MW134.65 g/mol
LogP3.20
Rot. Bonds5

About 1-chloroheptane

1-chloroheptane (PubChem CID 12371) has the molecular formula C7H15Cl and a molecular weight of 134.65 g/mol. Its IUPAC name is 1-chloroheptane.

Molecular Properties

Compound Name1-chloroheptane
PubChem CID12371
Molecular FormulaC7H15Cl
Molecular Weight134.65 g/mol
Exact Mass134.09
IUPAC Name1-chloroheptane
SMILESCCCCCCCCl
InChIInChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKeyDZMDPHNGKBEVRE-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.65
LogP ≤ 53.20
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-chloroheptane?
The IUPAC name of 1-chloroheptane (CID 12371) is 1-chloroheptane.
What is the SMILES notation for 1-chloroheptane?
The canonical SMILES for 1-chloroheptane is CCCCCCCCl.
What is the InChIKey of 1-chloroheptane?
The InChIKey is DZMDPHNGKBEVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3.
What are the key properties of 1-chloroheptane?
1-chloroheptane has a molecular weight of 134.65 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroheptane is sourced from PubChem (CID 12371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).