2,8,8-trimethylnon-6-enoic acid

C12H22O2 — CID 57003004

IUPAC2,8,8-trimethylnon-6-enoic acid
SMILESCC(CCCC=CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O2/c1-10(11(13)14)8-6-5-7-9-12(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyNLEORCXGDHCZBE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.48
Rot. Bonds5

About 2,8,8-trimethylnon-6-enoic acid

2,8,8-trimethylnon-6-enoic acid (PubChem CID 57003004) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,8,8-trimethylnon-6-enoic acid.

Molecular Properties

Compound Name2,8,8-trimethylnon-6-enoic acid
PubChem CID57003004
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,8,8-trimethylnon-6-enoic acid
SMILESCC(CCCC=CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O2/c1-10(11(13)14)8-6-5-7-9-12(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyNLEORCXGDHCZBE-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-bromo-2-methyloct-6-enoic acid
CID 173420068
2-methyl-6-oxohexanoic acid
CID 19986900
(E)-2-methylnon-7-enoic acid
CID 146276957
(2R)-2-methylnon-8-enoic acid
CID 129385535
2,2-dimethyl-8-[(2-methylpropan-2-yl)oxy]non-3-ene
CID 123576567
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
2,6-dimethyloct-7-enoic acid
CID 59229292
2,9,9-trimethyldecanoic acid
CID 142774628
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
(E)-3-hydroxy-8,8-dimethylnon-6-enoic acid
CID 142275419
(Z)-6-hydroxy-2,6,10-trimethylpentadec-13-enoic acid
CID 59229287

Frequently Asked Questions

What is the IUPAC name of 2,8,8-trimethylnon-6-enoic acid?
The IUPAC name of 2,8,8-trimethylnon-6-enoic acid (CID 57003004) is 2,8,8-trimethylnon-6-enoic acid.
What is the SMILES notation for 2,8,8-trimethylnon-6-enoic acid?
The canonical SMILES for 2,8,8-trimethylnon-6-enoic acid is CC(CCCC=CC(C)(C)C)C(=O)O.
What is the InChIKey of 2,8,8-trimethylnon-6-enoic acid?
The InChIKey is NLEORCXGDHCZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(11(13)14)8-6-5-7-9-12(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H,13,14).
What are the key properties of 2,8,8-trimethylnon-6-enoic acid?
2,8,8-trimethylnon-6-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,8-trimethylnon-6-enoic acid is sourced from PubChem (CID 57003004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).