methanol;2-methylheptanoic acid

C9H20O3 — CID 174821979

IUPACmethanol;2-methylheptanoic acid
SMILESCCCCCC(C)C(=O)O.CO
InChIInChI=1S/C8H16O2.CH4O/c1-3-4-5-6-7(2)8(9)10;1-2/h7H,3-6H2,1-2H3,(H,9,10);2H,1H3
InChIKeyAABJMUPVYGNYGU-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.90
Rot. Bonds5

About methanol;2-methylheptanoic acid

methanol;2-methylheptanoic acid (PubChem CID 174821979) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is methanol;2-methylheptanoic acid.

Molecular Properties

Compound Namemethanol;2-methylheptanoic acid
PubChem CID174821979
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Namemethanol;2-methylheptanoic acid
SMILESCCCCCC(C)C(=O)O.CO
InChIInChI=1S/C8H16O2.CH4O/c1-3-4-5-6-7(2)8(9)10;1-2/h7H,3-6H2,1-2H3,(H,9,10);2H,1H3
InChIKeyAABJMUPVYGNYGU-UHFFFAOYSA-N
XLogP1.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
2-methyloctanoic acid chloride
CID 86745562
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
calcium;hydride;2-methylhexanoic acid
CID 173227921
2,5-dimethylhexadecanoic acid
CID 22251811
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719

Frequently Asked Questions

What is the IUPAC name of methanol;2-methylheptanoic acid?
The IUPAC name of methanol;2-methylheptanoic acid (CID 174821979) is methanol;2-methylheptanoic acid.
What is the SMILES notation for methanol;2-methylheptanoic acid?
The canonical SMILES for methanol;2-methylheptanoic acid is CCCCCC(C)C(=O)O.CO.
What is the InChIKey of methanol;2-methylheptanoic acid?
The InChIKey is AABJMUPVYGNYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.CH4O/c1-3-4-5-6-7(2)8(9)10;1-2/h7H,3-6H2,1-2H3,(H,9,10);2H,1H3.
What are the key properties of methanol;2-methylheptanoic acid?
methanol;2-methylheptanoic acid has a molecular weight of 176.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methylheptanoic acid is sourced from PubChem (CID 174821979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).