6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid

C45H81NO5 — CID 25152611

IUPAC6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CNC(=O)CCCCC(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42(47)39-41(40-46-44(49)37-33-34-38-45(50)51)43(48)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3,(H,46,49)(H,50,51)/b19-17-,20-18-
InChIKeyFPLIZDGDYXDEJW-CLFAGFIQSA-N
MW716.14 g/mol
LogP12.97
Rot. Bonds40

About 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid

6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid (PubChem CID 25152611) has the molecular formula C45H81NO5 and a molecular weight of 716.14 g/mol. Its IUPAC name is 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid
PubChem CID25152611
Molecular FormulaC45H81NO5
Molecular Weight716.14 g/mol
Exact Mass715.61
IUPAC Name6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CNC(=O)CCCCC(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42(47)39-41(40-46-44(49)37-33-34-38-45(50)51)43(48)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3,(H,46,49)(H,50,51)/b19-17-,20-18-
InChIKeyFPLIZDGDYXDEJW-CLFAGFIQSA-N
XLogP12.97
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.14
LogP ≤ 512.97
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 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
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)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid (CID 25152611) is 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)CC(CNC(=O)CCCCC(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid?
The InChIKey is FPLIZDGDYXDEJW-CLFAGFIQSA-N. The full InChI is InChI=1S/C45H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42(47)39-41(40-46-44(49)37-33-34-38-45(50)51)43(48)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3,(H,46,49)(H,50,51)/b19-17-,20-18-.
What are the key properties of 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid?
6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid has a molecular weight of 716.14 g/mol, XLogP of 12.97, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 25152611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).