2-(5-methylhexanoyl)undecanoic acid

C18H34O3 — CID 174761458

IUPAC2-(5-methylhexanoyl)undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)C(=O)CCCC(C)C
InChIInChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-13-16(18(20)21)17(19)14-11-12-15(2)3/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyDRIOREWADFEJBE-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.22
Rot. Bonds14

About 2-(5-methylhexanoyl)undecanoic acid

2-(5-methylhexanoyl)undecanoic acid (PubChem CID 174761458) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-(5-methylhexanoyl)undecanoic acid.

Molecular Properties

Compound Name2-(5-methylhexanoyl)undecanoic acid
PubChem CID174761458
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name2-(5-methylhexanoyl)undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)C(=O)CCCC(C)C
InChIInChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-13-16(18(20)21)17(19)14-11-12-15(2)3/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyDRIOREWADFEJBE-UHFFFAOYSA-N
XLogP5.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(5-methylhexanoyl)undecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-pentadecylheptacosane-12,14-dione
CID 141100144
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
2-icosylpropanedioic acid
CID 11582738
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexanoyl)undecanoic acid?
The IUPAC name of 2-(5-methylhexanoyl)undecanoic acid (CID 174761458) is 2-(5-methylhexanoyl)undecanoic acid.
What is the SMILES notation for 2-(5-methylhexanoyl)undecanoic acid?
The canonical SMILES for 2-(5-methylhexanoyl)undecanoic acid is CCCCCCCCCC(C(=O)O)C(=O)CCCC(C)C.
What is the InChIKey of 2-(5-methylhexanoyl)undecanoic acid?
The InChIKey is DRIOREWADFEJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-13-16(18(20)21)17(19)14-11-12-15(2)3/h15-16H,4-14H2,1-3H3,(H,20,21).
What are the key properties of 2-(5-methylhexanoyl)undecanoic acid?
2-(5-methylhexanoyl)undecanoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexanoyl)undecanoic acid is sourced from PubChem (CID 174761458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).