2-(2-ethylbutyl)-12-methyltridecanoic acid

C20H40O2 — CID 141197707

IUPAC2-(2-ethylbutyl)-12-methyltridecanoic acid
SMILESCCC(CC)CC(CCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C20H40O2/c1-5-18(6-2)16-19(20(21)22)15-13-11-9-7-8-10-12-14-17(3)4/h17-19H,5-16H2,1-4H3,(H,21,22)
InChIKeyPRWORVBSCXRTIU-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.68
Rot. Bonds15

About 2-(2-ethylbutyl)-12-methyltridecanoic acid

2-(2-ethylbutyl)-12-methyltridecanoic acid (PubChem CID 141197707) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-12-methyltridecanoic acid.

Molecular Properties

Compound Name2-(2-ethylbutyl)-12-methyltridecanoic acid
PubChem CID141197707
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-(2-ethylbutyl)-12-methyltridecanoic acid
SMILESCCC(CC)CC(CCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C20H40O2/c1-5-18(6-2)16-19(20(21)22)15-13-11-9-7-8-10-12-14-17(3)4/h17-19H,5-16H2,1-4H3,(H,21,22)
InChIKeyPRWORVBSCXRTIU-UHFFFAOYSA-N
XLogP6.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.68
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

2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
4-ethyl-2-hexyloctanoic acid
CID 23205425
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-butyl-4-hexyldodecanoic acid
CID 154499879
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
4-butyl-2-octyldecanoic acid
CID 87603205
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
2-(3-hydroxypropyl)-16-methylheptadecanoic acid
CID 130475674
18-hydroxy-2-(6-methylheptyl)octadecanoic acid
CID 54382083

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutyl)-12-methyltridecanoic acid?
The IUPAC name of 2-(2-ethylbutyl)-12-methyltridecanoic acid (CID 141197707) is 2-(2-ethylbutyl)-12-methyltridecanoic acid.
What is the SMILES notation for 2-(2-ethylbutyl)-12-methyltridecanoic acid?
The canonical SMILES for 2-(2-ethylbutyl)-12-methyltridecanoic acid is CCC(CC)CC(CCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-(2-ethylbutyl)-12-methyltridecanoic acid?
The InChIKey is PRWORVBSCXRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-18(6-2)16-19(20(21)22)15-13-11-9-7-8-10-12-14-17(3)4/h17-19H,5-16H2,1-4H3,(H,21,22).
What are the key properties of 2-(2-ethylbutyl)-12-methyltridecanoic acid?
2-(2-ethylbutyl)-12-methyltridecanoic acid has a molecular weight of 312.54 g/mol, XLogP of 6.68, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-12-methyltridecanoic acid is sourced from PubChem (CID 141197707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).