2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid

C37H69NO5 — CID 164500425

IUPAC2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C37H69NO5/c1-3-5-7-9-11-13-14-15-16-17-19-24-28-32-37(42)43-34(29-25-21-18-12-10-8-6-4-2)30-26-22-20-23-27-31-35(39)38-33-36(40)41/h13-14,34H,3-12,15-33H2,1-2H3,(H,38,39)(H,40,41)/b14-13-
InChIKeyZGFOFNWQYCATSI-YPKPFQOOSA-N
MW607.96 g/mol
LogP10.62
Rot. Bonds33

About 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid

2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid (PubChem CID 164500425) has the molecular formula C37H69NO5 and a molecular weight of 607.96 g/mol. Its IUPAC name is 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid.

Molecular Properties

Compound Name2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
PubChem CID164500425
Molecular FormulaC37H69NO5
Molecular Weight607.96 g/mol
Exact Mass607.52
IUPAC Name2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C37H69NO5/c1-3-5-7-9-11-13-14-15-16-17-19-24-28-32-37(42)43-34(29-25-21-18-12-10-8-6-4-2)30-26-22-20-23-27-31-35(39)38-33-36(40)41/h13-14,34H,3-12,15-33H2,1-2H3,(H,38,39)(H,40,41)/b14-13-
InChIKeyZGFOFNWQYCATSI-YPKPFQOOSA-N
XLogP10.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.96
LogP ≤ 510.62
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'}

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Related Compounds

2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
CID 164508848
2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid
CID 164508341
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
CID 138127603
7-[(Z)-tetracos-15-enoyl]oxyoctadecanoic acid
CID 134743612
6-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid
CID 131819635
(Z)-9-hexadecanoyloxyhexacos-15-enoic acid
CID 138270281
9-[(Z)-docos-13-enoyl]oxyhenicosanoic acid
CID 138311707
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid?
The IUPAC name of 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid (CID 164500425) is 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid.
What is the SMILES notation for 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid?
The canonical SMILES for 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid?
The InChIKey is ZGFOFNWQYCATSI-YPKPFQOOSA-N. The full InChI is InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-14-15-16-17-19-24-28-32-37(42)43-34(29-25-21-18-12-10-8-6-4-2)30-26-22-20-23-27-31-35(39)38-33-36(40)41/h13-14,34H,3-12,15-33H2,1-2H3,(H,38,39)(H,40,41)/b14-13-.
What are the key properties of 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid?
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid has a molecular weight of 607.96 g/mol, XLogP of 10.62, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid is sourced from PubChem (CID 164500425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).