2-methyl-2-octadeca-9,12-dienylpropanedioic acid

C22H38O4 — CID 173462523

IUPAC2-methyl-2-octadeca-9,12-dienylpropanedioic acid
SMILESCCCCCC=CCC=CCCCCCCCCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2,20(23)24)21(25)26/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJCIDSOPUTBSZLU-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.37
Rot. Bonds17

About 2-methyl-2-octadeca-9,12-dienylpropanedioic acid

2-methyl-2-octadeca-9,12-dienylpropanedioic acid (PubChem CID 173462523) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-methyl-2-octadeca-9,12-dienylpropanedioic acid.

Molecular Properties

Compound Name2-methyl-2-octadeca-9,12-dienylpropanedioic acid
PubChem CID173462523
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-methyl-2-octadeca-9,12-dienylpropanedioic acid
SMILESCCCCCC=CCC=CCCCCCCCCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2,20(23)24)21(25)26/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJCIDSOPUTBSZLU-UHFFFAOYSA-N
XLogP6.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.37
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-2-methylpropanedioic acid
CID 89147986
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
CID 87390525
(6Z,9Z)-17,17-dimethyloctadeca-6,9-diene
CID 140816107
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-octadeca-9,12-dienylpropanedioic acid?
The IUPAC name of 2-methyl-2-octadeca-9,12-dienylpropanedioic acid (CID 173462523) is 2-methyl-2-octadeca-9,12-dienylpropanedioic acid.
What is the SMILES notation for 2-methyl-2-octadeca-9,12-dienylpropanedioic acid?
The canonical SMILES for 2-methyl-2-octadeca-9,12-dienylpropanedioic acid is CCCCCC=CCC=CCCCCCCCCC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-octadeca-9,12-dienylpropanedioic acid?
The InChIKey is JCIDSOPUTBSZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2,20(23)24)21(25)26/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-methyl-2-octadeca-9,12-dienylpropanedioic acid?
2-methyl-2-octadeca-9,12-dienylpropanedioic acid has a molecular weight of 366.54 g/mol, XLogP of 6.37, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-octadeca-9,12-dienylpropanedioic acid is sourced from PubChem (CID 173462523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).