(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate

C12H14O4-2 — CID 22792936

IUPAC(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
SMILESC/C(=C\C/C=C/C/C=C(\C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H16O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,9-7+,10-8+
InChIKeyPERDKHBYOBPJQW-VCVUDNKTSA-L
MW222.24 g/mol
LogP-0.28
Rot. Bonds6

About (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate

(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate (PubChem CID 22792936) has the molecular formula C12H14O4-2 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate.

Molecular Properties

Compound Name(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
PubChem CID22792936
Molecular FormulaC12H14O4-2
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
SMILESC/C(=C\C/C=C/C/C=C(\C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H16O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,9-7+,10-8+
InChIKeyPERDKHBYOBPJQW-VCVUDNKTSA-L
XLogP-0.28
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methylpent-2-enoate
CID 7006461
2-methylbut-2-enoate
CID 20982153
gallium tris((Z)-2-methylbut-2-enoate)
CID 175178881
6-iodo-2-methylhexa-2,5-dienoic acid
CID 173232639
(E)-5-(diethylamino)-2-methylpent-2-enoate
CID 23330271
potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545
diazanium;2-methyl-4-(prop-2-enylamino)but-2-enoate;chloride
CID 141088359
(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
CID 22723709
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
(2E,5E)-2-methyldodeca-2,5-dienoic acid
CID 87411231
(E)-2-methyl-6-(propylamino)hex-2-enoate
CID 23065085

Frequently Asked Questions

What is the IUPAC name of (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate?
The IUPAC name of (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate (CID 22792936) is (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate.
What is the SMILES notation for (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate?
The canonical SMILES for (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate is C/C(=C\C/C=C/C/C=C(\C)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate?
The InChIKey is PERDKHBYOBPJQW-VCVUDNKTSA-L. The full InChI is InChI=1S/C12H16O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,9-7+,10-8+.
What are the key properties of (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate?
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate has a molecular weight of 222.24 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate is sourced from PubChem (CID 22792936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).