2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid

C20H35NO3 — CID 5353808

IUPAC2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6+,10-9+
InChIKeyYCRHZEHWEYAHCO-AVQMFFATSA-N
MW337.50 g/mol
LogP5.00
Rot. Bonds16

About 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid

2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid (PubChem CID 5353808) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
PubChem CID5353808
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6+,10-9+
InChIKeyYCRHZEHWEYAHCO-AVQMFFATSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441
(8E,11E)-octadeca-8,11-dienoic acid
CID 5312487
heptacosa-14,17-dienoic acid
CID 169276989
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
octacosa-10,13,16-trienoic acid
CID 169277248
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994

Frequently Asked Questions

What is the IUPAC name of 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid?
The IUPAC name of 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid (CID 5353808) is 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid is CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid?
The InChIKey is YCRHZEHWEYAHCO-AVQMFFATSA-N. The full InChI is InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6+,10-9+.
What are the key properties of 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid?
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid has a molecular weight of 337.50 g/mol, XLogP of 5.00, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid is sourced from PubChem (CID 5353808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).