2-(octadeca-9,12-dienylamino)acetic acid

C20H37NO2 — CID 54420712

IUPAC2-(octadeca-9,12-dienylamino)acetic acid
SMILESCCCCCC=CCC=CCCCCCCCCNCC(=O)O
InChIInChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h6-7,9-10,21H,2-5,8,11-19H2,1H3,(H,22,23)
InChIKeyWAPNPNAOFVEUJF-UHFFFAOYSA-N
MW323.52 g/mol
LogP5.47
Rot. Bonds17

About 2-(octadeca-9,12-dienylamino)acetic acid

2-(octadeca-9,12-dienylamino)acetic acid (PubChem CID 54420712) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 2-(octadeca-9,12-dienylamino)acetic acid.

Molecular Properties

Compound Name2-(octadeca-9,12-dienylamino)acetic acid
PubChem CID54420712
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name2-(octadeca-9,12-dienylamino)acetic acid
SMILESCCCCCC=CCC=CCCCCCCCCNCC(=O)O
InChIInChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h6-7,9-10,21H,2-5,8,11-19H2,1H3,(H,22,23)
InChIKeyWAPNPNAOFVEUJF-UHFFFAOYSA-N
XLogP5.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.47
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

(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961

Frequently Asked Questions

What is the IUPAC name of 2-(octadeca-9,12-dienylamino)acetic acid?
The IUPAC name of 2-(octadeca-9,12-dienylamino)acetic acid (CID 54420712) is 2-(octadeca-9,12-dienylamino)acetic acid.
What is the SMILES notation for 2-(octadeca-9,12-dienylamino)acetic acid?
The canonical SMILES for 2-(octadeca-9,12-dienylamino)acetic acid is CCCCCC=CCC=CCCCCCCCCNCC(=O)O.
What is the InChIKey of 2-(octadeca-9,12-dienylamino)acetic acid?
The InChIKey is WAPNPNAOFVEUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h6-7,9-10,21H,2-5,8,11-19H2,1H3,(H,22,23).
What are the key properties of 2-(octadeca-9,12-dienylamino)acetic acid?
2-(octadeca-9,12-dienylamino)acetic acid has a molecular weight of 323.52 g/mol, XLogP of 5.47, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadeca-9,12-dienylamino)acetic acid is sourced from PubChem (CID 54420712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).