5-chloro-2-methyloctanoic acid

C9H17ClO2 — CID 142757050

IUPAC5-chloro-2-methyloctanoic acid
SMILESCCCC(Cl)CCC(C)C(=O)O
InChIInChI=1S/C9H17ClO2/c1-3-4-8(10)6-5-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyUXMLMDHTSSHCLY-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.89
Rot. Bonds6

About 5-chloro-2-methyloctanoic acid

5-chloro-2-methyloctanoic acid (PubChem CID 142757050) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 5-chloro-2-methyloctanoic acid.

Molecular Properties

Compound Name5-chloro-2-methyloctanoic acid
PubChem CID142757050
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name5-chloro-2-methyloctanoic acid
SMILESCCCC(Cl)CCC(C)C(=O)O
InChIInChI=1S/C9H17ClO2/c1-3-4-8(10)6-5-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyUXMLMDHTSSHCLY-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.89
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

CID 159174397
CID 159174397
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
2,5-dichlorooctane
CID 56987607
(2R)-2-amino-4-(3-chlorohexyl)pentanedioic acid
CID 175027829
calcium;hydride;2-methylhexanoic acid
CID 173227921
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2,15-dimethyloctadecanoic acid
CID 22251958
2,10-dimethyltridecanoic acid
CID 22251986
15-chlorooctadecanoic acid
CID 101278160
2-methyloctanoic acid chloride
CID 86745562
1,2,5-trichlorooctane
CID 20749063

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyloctanoic acid?
The IUPAC name of 5-chloro-2-methyloctanoic acid (CID 142757050) is 5-chloro-2-methyloctanoic acid.
What is the SMILES notation for 5-chloro-2-methyloctanoic acid?
The canonical SMILES for 5-chloro-2-methyloctanoic acid is CCCC(Cl)CCC(C)C(=O)O.
What is the InChIKey of 5-chloro-2-methyloctanoic acid?
The InChIKey is UXMLMDHTSSHCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-4-8(10)6-5-7(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 5-chloro-2-methyloctanoic acid?
5-chloro-2-methyloctanoic acid has a molecular weight of 192.69 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyloctanoic acid is sourced from PubChem (CID 142757050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).