2-methyloctanoic acid chloride

C9H18ClO2- — CID 86745562

IUPAC2-methyloctanoic acid chloride
SMILESCCCCCCC(C)C(=O)O.[Cl-]
InChIInChI=1S/C9H18O2.ClH/c1-3-4-5-6-7-8(2)9(10)11;/h8H,3-7H2,1-2H3,(H,10,11);1H/p-1
InChIKeyXJPQXYSMQVNNBV-UHFFFAOYSA-M
MW193.69 g/mol
LogP-0.32
Rot. Bonds6

About 2-methyloctanoic acid chloride

2-methyloctanoic acid chloride (PubChem CID 86745562) has the molecular formula C9H18ClO2- and a molecular weight of 193.69 g/mol. Its IUPAC name is 2-methyloctanoic acid chloride.

Molecular Properties

Compound Name2-methyloctanoic acid chloride
PubChem CID86745562
Molecular FormulaC9H18ClO2-
Molecular Weight193.69 g/mol
Exact Mass193.10
IUPAC Name2-methyloctanoic acid chloride
SMILESCCCCCCC(C)C(=O)O.[Cl-]
InChIInChI=1S/C9H18O2.ClH/c1-3-4-5-6-7-8(2)9(10)11;/h8H,3-7H2,1-2H3,(H,10,11);1H/p-1
InChIKeyXJPQXYSMQVNNBV-UHFFFAOYSA-M
XLogP-0.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.69
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptane;2-methylheptadecanoic acid
CID 175511035
methanol;2-methylheptanoic acid
CID 174821979
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,5-dimethylhexadecanoic acid
CID 22251811
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
calcium;hydride;2-methylhexanoic acid
CID 173227921
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
2,15-dimethyloctadecanoic acid
CID 22251958
2-(dideuteriomethyl)nonanoic acid
CID 175961582

Frequently Asked Questions

What is the IUPAC name of 2-methyloctanoic acid chloride?
The IUPAC name of 2-methyloctanoic acid chloride (CID 86745562) is 2-methyloctanoic acid chloride.
What is the SMILES notation for 2-methyloctanoic acid chloride?
The canonical SMILES for 2-methyloctanoic acid chloride is CCCCCCC(C)C(=O)O.[Cl-].
What is the InChIKey of 2-methyloctanoic acid chloride?
The InChIKey is XJPQXYSMQVNNBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2.ClH/c1-3-4-5-6-7-8(2)9(10)11;/h8H,3-7H2,1-2H3,(H,10,11);1H/p-1.
What are the key properties of 2-methyloctanoic acid chloride?
2-methyloctanoic acid chloride has a molecular weight of 193.69 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctanoic acid chloride is sourced from PubChem (CID 86745562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).