10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid

C46H83NO5 — CID 154082750

IUPAC10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C46H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43(48)47(45(50)41-37-33-29-30-34-38-42-46(51)52)44(49)40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3,(H,51,52)
InChIKeyJVLOKBSPSZJAPK-UHFFFAOYSA-N
MW730.17 g/mol
LogP14.15
Rot. Bonds39

About 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid

10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid (PubChem CID 154082750) has the molecular formula C46H83NO5 and a molecular weight of 730.17 g/mol. Its IUPAC name is 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
PubChem CID154082750
Molecular FormulaC46H83NO5
Molecular Weight730.17 g/mol
Exact Mass729.63
IUPAC Name10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C46H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43(48)47(45(50)41-37-33-29-30-34-38-42-46(51)52)44(49)40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3,(H,51,52)
InChIKeyJVLOKBSPSZJAPK-UHFFFAOYSA-N
XLogP14.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.17
LogP ≤ 514.15
H-Bond Donors ≤ 51
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

(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-hexadec-8-enoic acid
CID 6430788
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid?
The IUPAC name of 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid (CID 154082750) is 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid.
What is the SMILES notation for 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid?
The canonical SMILES for 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid is CCCCCCCCC=CCCCCCCCC(=O)N(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid?
The InChIKey is JVLOKBSPSZJAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43(48)47(45(50)41-37-33-29-30-34-38-42-46(51)52)44(49)40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3,(H,51,52).
What are the key properties of 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid?
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid has a molecular weight of 730.17 g/mol, XLogP of 14.15, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid is sourced from PubChem (CID 154082750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).