2-ethyl-2,7,7-trimethyloctanoic acid

C13H26O2 — CID 139673893

IUPAC2-ethyl-2,7,7-trimethyloctanoic acid
SMILESCCC(C)(CCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26O2/c1-6-13(5,11(14)15)10-8-7-9-12(2,3)4/h6-10H2,1-5H3,(H,14,15)
InChIKeyZZLXTYDAVPZXNG-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.09
Rot. Bonds6

About 2-ethyl-2,7,7-trimethyloctanoic acid

2-ethyl-2,7,7-trimethyloctanoic acid (PubChem CID 139673893) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-ethyl-2,7,7-trimethyloctanoic acid.

Molecular Properties

Compound Name2-ethyl-2,7,7-trimethyloctanoic acid
PubChem CID139673893
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-ethyl-2,7,7-trimethyloctanoic acid
SMILESCCC(C)(CCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26O2/c1-6-13(5,11(14)15)10-8-7-9-12(2,3)4/h6-10H2,1-5H3,(H,14,15)
InChIKeyZZLXTYDAVPZXNG-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.09
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

Phytanic Acid
CID 26840
Pristanic acid
CID 123929
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
CID 32912
Anteisopentadecanoic Acid
CID 21672
14-Methylpentadecanoic acid
CID 36247
(R)-(-)-2-propyloctanoic acid
CID 208925
2-Methylheptanoic acid
CID 14475
4-Ethyloctanoic acid
CID 61840
4-(2,2,3-Trimethylcyclopentyl)butanoic acid
CID 25099817
13-Methyltetradecanoic Acid
CID 151014
Isooctanoic acid
CID 90716

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,7,7-trimethyloctanoic acid?
The IUPAC name of 2-ethyl-2,7,7-trimethyloctanoic acid (CID 139673893) is 2-ethyl-2,7,7-trimethyloctanoic acid.
What is the SMILES notation for 2-ethyl-2,7,7-trimethyloctanoic acid?
The canonical SMILES for 2-ethyl-2,7,7-trimethyloctanoic acid is CCC(C)(CCCCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2,7,7-trimethyloctanoic acid?
The InChIKey is ZZLXTYDAVPZXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-13(5,11(14)15)10-8-7-9-12(2,3)4/h6-10H2,1-5H3,(H,14,15).
What are the key properties of 2-ethyl-2,7,7-trimethyloctanoic acid?
2-ethyl-2,7,7-trimethyloctanoic acid has a molecular weight of 214.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,7,7-trimethyloctanoic acid is sourced from PubChem (CID 139673893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).