2-chloro-2-methylheptanoic acid

C8H15ClO2 — CID 154037694

IUPAC2-chloro-2-methylheptanoic acid
SMILESCCCCCC(C)(Cl)C(=O)O
InChIInChI=1S/C8H15ClO2/c1-3-4-5-6-8(2,9)7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyIOUHDNCTTHYPTF-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.65
Rot. Bonds5

About 2-chloro-2-methylheptanoic acid

2-chloro-2-methylheptanoic acid (PubChem CID 154037694) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-chloro-2-methylheptanoic acid.

Molecular Properties

Compound Name2-chloro-2-methylheptanoic acid
PubChem CID154037694
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-chloro-2-methylheptanoic acid
SMILESCCCCCC(C)(Cl)C(=O)O
InChIInChI=1S/C8H15ClO2/c1-3-4-5-6-8(2,9)7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyIOUHDNCTTHYPTF-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2-chloro-2-decylpropanedioic acid
CID 4986950
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-chloro-2-ethylheptanoic acid
CID 178066916
methyl 2-chloro-2-methyldodecanoate
CID 14293501
2,2-dimethyldocosanoic acid
CID 23471202
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2-bromo-2-chlorooctadecanoic acid
CID 154381060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylheptanoic acid?
The IUPAC name of 2-chloro-2-methylheptanoic acid (CID 154037694) is 2-chloro-2-methylheptanoic acid.
What is the SMILES notation for 2-chloro-2-methylheptanoic acid?
The canonical SMILES for 2-chloro-2-methylheptanoic acid is CCCCCC(C)(Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-methylheptanoic acid?
The InChIKey is IOUHDNCTTHYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-3-4-5-6-8(2,9)7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-chloro-2-methylheptanoic acid?
2-chloro-2-methylheptanoic acid has a molecular weight of 178.66 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylheptanoic acid is sourced from PubChem (CID 154037694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).