2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid

C10H15NO3 — CID 131802972

IUPAC2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid
SMILESCC/C=C/C=C/CC(=O)NCC(=O)O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-6H,2,7-8H2,1H3,(H,11,12)(H,13,14)/b4-3+,6-5+
InChIKeyXJGDGXRVRYSYDH-VNKDHWASSA-N
MW197.23 g/mol
LogP1.10
Rot. Bonds6

About 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid

2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid (PubChem CID 131802972) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid
PubChem CID131802972
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid
SMILESCC/C=C/C=C/CC(=O)NCC(=O)O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-6H,2,7-8H2,1H3,(H,11,12)(H,13,14)/b4-3+,6-5+
InChIKeyXJGDGXRVRYSYDH-VNKDHWASSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]acetic Acid
CID 9908158
Vinylacetylglycine
CID 53477718
2-[[(E)-hex-2-enoyl]amino]acetic acid
CID 49797858
2-[[(4Z,7Z,10Z,12Z,15Z,18Z)-henicosa-4,7,10,12,15,18-hexaenoyl]amino]acetic acid
CID 53326887
N-Docosa-4,7,10,13,16,19-hexaenoylglycine
CID 53393963
Pent-3-enoylamino-acetic acid
CID 5935323
2-Acetamidohex-4-enoic acid
CID 19364695
Hexenoylglycine
CID 75296755
Methylcrotonylglycine
CID 87265616
(Z)-2-acetamidohex-4-enoic acid
CID 88140575
(Z,2R)-2-acetamidohex-4-enoic acid
CID 88873803
2-[(3-Methylidenecyclopenta-1,4-diene-1-carbonyl)amino]acetic acid
CID 54309594

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid?
The IUPAC name of 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid (CID 131802972) is 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid is CC/C=C/C=C/CC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid?
The InChIKey is XJGDGXRVRYSYDH-VNKDHWASSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h3-6H,2,7-8H2,1H3,(H,11,12)(H,13,14)/b4-3+,6-5+.
What are the key properties of 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid?
2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid has a molecular weight of 197.23 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5E)-octa-3,5-dienoyl]amino]acetic acid is sourced from PubChem (CID 131802972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).