2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid

C20H29NO5 — CID 46230634

IUPAC2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C20H29NO5/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(22)21-18(19(23)24)20(25)26/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b13-7+,15-10+,16-12+
InChIKeyCNYXCJMDAMZABI-YKXWRRLFSA-N
MW363.45 g/mol
LogP3.62
Rot. Bonds11

About 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid

2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid (PubChem CID 46230634) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid
PubChem CID46230634
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C20H29NO5/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(22)21-18(19(23)24)20(25)26/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b13-7+,15-10+,16-12+
InChIKeyCNYXCJMDAMZABI-YKXWRRLFSA-N
XLogP3.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid?
The IUPAC name of 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid (CID 46230634) is 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid?
The canonical SMILES for 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(=O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid?
The InChIKey is CNYXCJMDAMZABI-YKXWRRLFSA-N. The full InChI is InChI=1S/C20H29NO5/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(22)21-18(19(23)24)20(25)26/h7-8,10,12-13,18H,5-6,9,11H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b13-7+,15-10+,16-12+.
What are the key properties of 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid?
2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid has a molecular weight of 363.45 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,8E)-5,9,13-trimethyltetradeca-2,4,8,12-tetraenoyl]amino]propanedioic acid is sourced from PubChem (CID 46230634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).