2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid

C15H21NO5 — CID 145377840

IUPAC2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid
SMILESC=C/C=C\C(=C/C)CCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H21NO5/c1-3-5-6-11(4-2)7-9-13(17)16-12(15(20)21)8-10-14(18)19/h3-6,12H,1,7-10H2,2H3,(H,16,17)(H,18,19)(H,20,21)/b6-5-,11-4+
InChIKeyCLGXDCFXVFHXBW-VWXLBWAMSA-N
MW295.33 g/mol
LogP1.89
Rot. Bonds10

About 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid

2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid (PubChem CID 145377840) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid
PubChem CID145377840
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid
SMILESC=C/C=C\C(=C/C)CCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H21NO5/c1-3-5-6-11(4-2)7-9-13(17)16-12(15(20)21)8-10-14(18)19/h3-6,12H,1,7-10H2,2H3,(H,16,17)(H,18,19)(H,20,21)/b6-5-,11-4+
InChIKeyCLGXDCFXVFHXBW-VWXLBWAMSA-N
XLogP1.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130433128
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2R)-2-acetamidopentanedioic acid
CID 161394708
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407

Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid (CID 145377840) is 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid is C=C/C=C\C(=C/C)CCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid?
The InChIKey is CLGXDCFXVFHXBW-VWXLBWAMSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-5-6-11(4-2)7-9-13(17)16-12(15(20)21)8-10-14(18)19/h3-6,12H,1,7-10H2,2H3,(H,16,17)(H,18,19)(H,20,21)/b6-5-,11-4+.
What are the key properties of 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid?
2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid has a molecular weight of 295.33 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid is sourced from PubChem (CID 145377840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).