2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid

C18H31NO4 — CID 88845440

IUPAC2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid
SMILESC/C(=C\CC(C(=O)O)C(=O)O)CC/C=C(\C)CCCCN(C)C
InChIInChI=1S/C18H31NO4/c1-14(8-5-6-13-19(3)4)9-7-10-15(2)11-12-16(17(20)21)18(22)23/h9,11,16H,5-8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)/b14-9+,15-11+
InChIKeyJSRAIKLHUSWOSI-YFVJMOTDSA-N
MW325.45 g/mol
LogP3.57
Rot. Bonds12

About 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid

2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid (PubChem CID 88845440) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid
PubChem CID88845440
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid
SMILESC/C(=C\CC(C(=O)O)C(=O)O)CC/C=C(\C)CCCCN(C)C
InChIInChI=1S/C18H31NO4/c1-14(8-5-6-13-19(3)4)9-7-10-15(2)11-12-16(17(20)21)18(22)23/h9,11,16H,5-8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)/b14-9+,15-11+
InChIKeyJSRAIKLHUSWOSI-YFVJMOTDSA-N
XLogP3.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

13-(dimethylamino)-5,9-dimethyltrideca-4,8-dienoic acid
CID 173462610
13-(dimethylamino)-10-methyltridec-10-enamide
CID 173440462
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
(4E)-3-[2-(dimethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 88846605
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
2-acetyl-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88524635
N-[2-(dimethylamino)ethyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
CID 54133454
(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid
CID 88700602
8,12-dimethylpentadeca-8,12,14-trienoic acid
CID 91146885

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid?
The IUPAC name of 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid (CID 88845440) is 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid.
What is the SMILES notation for 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid?
The canonical SMILES for 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid is C/C(=C\CC(C(=O)O)C(=O)O)CC/C=C(\C)CCCCN(C)C.
What is the InChIKey of 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid?
The InChIKey is JSRAIKLHUSWOSI-YFVJMOTDSA-N. The full InChI is InChI=1S/C18H31NO4/c1-14(8-5-6-13-19(3)4)9-7-10-15(2)11-12-16(17(20)21)18(22)23/h9,11,16H,5-8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)/b14-9+,15-11+.
What are the key properties of 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid?
2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid has a molecular weight of 325.45 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-11-(dimethylamino)-3,7-dimethylundeca-2,6-dienyl]propanedioic acid is sourced from PubChem (CID 88845440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).