2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid

C38H69NO5 — CID 164501483

IUPAC2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid
SMILESCCCC/C=C\C(CCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H69NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-38(43)44-35(30-26-8-6-4-2)31-27-24-25-28-32-36(40)39-34-37(41)42/h13-14,26,30,35H,3-12,15-25,27-29,31-34H2,1-2H3,(H,39,40)(H,41,42)/b14-13-,30-26-
InChIKeyZIGRDEPJCUEWMG-LSTQTCSFSA-N
MW619.97 g/mol
LogP10.78
Rot. Bonds33

About 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid

2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid (PubChem CID 164501483) has the molecular formula C38H69NO5 and a molecular weight of 619.97 g/mol. Its IUPAC name is 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid
PubChem CID164501483
Molecular FormulaC38H69NO5
Molecular Weight619.97 g/mol
Exact Mass619.52
IUPAC Name2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid
SMILESCCCC/C=C\C(CCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H69NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-38(43)44-35(30-26-8-6-4-2)31-27-24-25-28-32-36(40)39-34-37(41)42/h13-14,26,30,35H,3-12,15-25,27-29,31-34H2,1-2H3,(H,39,40)(H,41,42)/b14-13-,30-26-
InChIKeyZIGRDEPJCUEWMG-LSTQTCSFSA-N
XLogP10.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.97
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid
CID 164504719
2-[[(Z)-8-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoyl]amino]acetic acid
CID 164508706
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146
(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
CID 138235841
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-tetracosanoyloxytetradec-9-enoic acid
CID 138171715
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid (CID 164501483) is 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid is CCCC/C=C\C(CCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid?
The InChIKey is ZIGRDEPJCUEWMG-LSTQTCSFSA-N. The full InChI is InChI=1S/C38H69NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-38(43)44-35(30-26-8-6-4-2)31-27-24-25-28-32-36(40)39-34-37(41)42/h13-14,26,30,35H,3-12,15-25,27-29,31-34H2,1-2H3,(H,39,40)(H,41,42)/b14-13-,30-26-.
What are the key properties of 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid?
2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid has a molecular weight of 619.97 g/mol, XLogP of 10.78, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 164501483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).