2-ethyl-2-methylnon-3-enoic acid

C12H22O2 — CID 87503322

IUPAC2-ethyl-2-methylnon-3-enoic acid
SMILESCCCCCC=CC(C)(CC)C(=O)O
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-12(3,5-2)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyRPONCSPLYANINW-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About 2-ethyl-2-methylnon-3-enoic acid

2-ethyl-2-methylnon-3-enoic acid (PubChem CID 87503322) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-ethyl-2-methylnon-3-enoic acid.

Molecular Properties

Compound Name2-ethyl-2-methylnon-3-enoic acid
PubChem CID87503322
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-ethyl-2-methylnon-3-enoic acid
SMILESCCCCCC=CC(C)(CC)C(=O)O
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-12(3,5-2)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyRPONCSPLYANINW-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
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

(E)-2,2-dimethyloct-3-enoic acid
CID 18786053
dec-3-ene-1,2,2-tricarboxylic acid
CID 166453882
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(2R)-2-amino-2-methyldec-4-enoic acid
CID 87131405
acetic acid;(E)-tetradec-7-ene
CID 174697247
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
dodec-2-ene-1,1,1-triol
CID 139766576
(Z)-oct-2-enoic acid
CID 5282713
2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid
CID 141136168
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylnon-3-enoic acid?
The IUPAC name of 2-ethyl-2-methylnon-3-enoic acid (CID 87503322) is 2-ethyl-2-methylnon-3-enoic acid.
What is the SMILES notation for 2-ethyl-2-methylnon-3-enoic acid?
The canonical SMILES for 2-ethyl-2-methylnon-3-enoic acid is CCCCCC=CC(C)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-methylnon-3-enoic acid?
The InChIKey is RPONCSPLYANINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-10-12(3,5-2)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-2-methylnon-3-enoic acid?
2-ethyl-2-methylnon-3-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylnon-3-enoic acid is sourced from PubChem (CID 87503322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).