2-chloro-6-methylheptanoic acid

C8H15ClO2 — CID 163210287

IUPAC2-chloro-6-methylheptanoic acid
SMILESCC(C)CCCC(Cl)C(=O)O
InChIInChI=1S/C8H15ClO2/c1-6(2)4-3-5-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyALAXFFVPBWWROA-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.50
Rot. Bonds5

About 2-chloro-6-methylheptanoic acid

2-chloro-6-methylheptanoic acid (PubChem CID 163210287) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-chloro-6-methylheptanoic acid.

Molecular Properties

Compound Name2-chloro-6-methylheptanoic acid
PubChem CID163210287
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-chloro-6-methylheptanoic acid
SMILESCC(C)CCCC(Cl)C(=O)O
InChIInChI=1S/C8H15ClO2/c1-6(2)4-3-5-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyALAXFFVPBWWROA-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chlorohexanoic acid
CID 12732681
2,5-dichlorohexanoic acid
CID 101280267
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
2,5,5-trichloropentanoic acid
CID 101279897
2,9-dimethyldecanoic acid
CID 22251838
3,7-dichlorooctan-2-one
CID 24973949
2,11-dimethyldodecanoic acid
CID 22251841
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
(2S,3S)-2-chloro-3,7-dimethyloctanoyl chloride
CID 88646645
(2S)-2-chloro-N-[(2S)-6-methylheptan-2-yl]propanamide
CID 92660565
2-ethenyl-6-methylheptanoic acid
CID 23167196
2-hydroxy-17-methyloctadecanoic acid
CID 23427391

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylheptanoic acid?
The IUPAC name of 2-chloro-6-methylheptanoic acid (CID 163210287) is 2-chloro-6-methylheptanoic acid.
What is the SMILES notation for 2-chloro-6-methylheptanoic acid?
The canonical SMILES for 2-chloro-6-methylheptanoic acid is CC(C)CCCC(Cl)C(=O)O.
What is the InChIKey of 2-chloro-6-methylheptanoic acid?
The InChIKey is ALAXFFVPBWWROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-6(2)4-3-5-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-chloro-6-methylheptanoic acid?
2-chloro-6-methylheptanoic acid has a molecular weight of 178.66 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylheptanoic acid is sourced from PubChem (CID 163210287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).