1-chloro-5-methylheptane

C8H17Cl — CID 16876

IUPAC1-chloro-5-methylheptane
SMILESCCC(C)CCCCCl
InChIInChI=1S/C8H17Cl/c1-3-8(2)6-4-5-7-9/h8H,3-7H2,1-2H3
InChIKeyLKSDHIJUOYKUBI-UHFFFAOYSA-N
MW148.68 g/mol
LogP3.44
Rot. Bonds5

About 1-chloro-5-methylheptane

1-chloro-5-methylheptane (PubChem CID 16876) has the molecular formula C8H17Cl and a molecular weight of 148.68 g/mol. Its IUPAC name is 1-chloro-5-methylheptane.

Molecular Properties

Compound Name1-chloro-5-methylheptane
PubChem CID16876
Molecular FormulaC8H17Cl
Molecular Weight148.68 g/mol
Exact Mass148.10
IUPAC Name1-chloro-5-methylheptane
SMILESCCC(C)CCCCCl
InChIInChI=1S/C8H17Cl/c1-3-8(2)6-4-5-7-9/h8H,3-7H2,1-2H3
InChIKeyLKSDHIJUOYKUBI-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Ethylhexyl chloride
CID 31240
(3-Chloropropyl)cyclohexane
CID 70762
Isooctane, chloro-
CID 3085973
Octane, 6-chloro-2,6-dimethyl-
CID 104680
Octane, 2-chloro-2,6-dimethyl-
CID 113441
3-Chloro-3-methylheptane
CID 138445
1-Chloro-6-methylheptane
CID 523766
2-Chloro-6-methylheptane
CID 520056
4-Chloro-4-propylheptane
CID 20541592
1-Chloro-3,3-dimethylhexane
CID 21413621
3-Chloro-2,3-dimethylhexane
CID 44154882
5-Chloro-5-methylnonane
CID 144228

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methylheptane?
The IUPAC name of 1-chloro-5-methylheptane (CID 16876) is 1-chloro-5-methylheptane.
What is the SMILES notation for 1-chloro-5-methylheptane?
The canonical SMILES for 1-chloro-5-methylheptane is CCC(C)CCCCCl.
What is the InChIKey of 1-chloro-5-methylheptane?
The InChIKey is LKSDHIJUOYKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl/c1-3-8(2)6-4-5-7-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-chloro-5-methylheptane?
1-chloro-5-methylheptane has a molecular weight of 148.68 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methylheptane is sourced from PubChem (CID 16876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).