4-methylpentanoic acid;octanoic acid

C14H28O4 — CID 88696485

IUPAC4-methylpentanoic acid;octanoic acid
SMILESCC(C)CCC(=O)O.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C6H12O2/c1-2-3-4-5-6-7-8(9)10;1-5(2)3-4-6(7)8/h2-7H2,1H3,(H,9,10);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyXPMGETDGAXRQAG-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.94
Rot. Bonds9

About 4-methylpentanoic acid;octanoic acid

4-methylpentanoic acid;octanoic acid (PubChem CID 88696485) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-methylpentanoic acid;octanoic acid.

Molecular Properties

Compound Name4-methylpentanoic acid;octanoic acid
PubChem CID88696485
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name4-methylpentanoic acid;octanoic acid
SMILESCC(C)CCC(=O)O.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C6H12O2/c1-2-3-4-5-6-7-8(9)10;1-5(2)3-4-6(7)8/h2-7H2,1H3,(H,9,10);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyXPMGETDGAXRQAG-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.94
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

docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
2-methylpropan-1-ol;octadecanoic acid
CID 88506925
icosan-9-ol;16-methylheptadecanoic acid
CID 159681900
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420

Frequently Asked Questions

What is the IUPAC name of 4-methylpentanoic acid;octanoic acid?
The IUPAC name of 4-methylpentanoic acid;octanoic acid (CID 88696485) is 4-methylpentanoic acid;octanoic acid.
What is the SMILES notation for 4-methylpentanoic acid;octanoic acid?
The canonical SMILES for 4-methylpentanoic acid;octanoic acid is CC(C)CCC(=O)O.CCCCCCCC(=O)O.
What is the InChIKey of 4-methylpentanoic acid;octanoic acid?
The InChIKey is XPMGETDGAXRQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H12O2/c1-2-3-4-5-6-7-8(9)10;1-5(2)3-4-6(7)8/h2-7H2,1H3,(H,9,10);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 4-methylpentanoic acid;octanoic acid?
4-methylpentanoic acid;octanoic acid has a molecular weight of 260.37 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanoic acid;octanoic acid is sourced from PubChem (CID 88696485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).