(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid

C25H43NO5 — CID 139594284

IUPAC(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C25H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-21-22(2)31-25(30)20-19-24(28)29/h10-11,19-20,22H,3-9,12-18,21H2,1-2H3,(H,26,27)(H,28,29)/b11-10?,20-19-
InChIKeyBAMILFSYGWVQLH-MIZJHOCHSA-N
MW437.62 g/mol
LogP5.71
Rot. Bonds20

About (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid

(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid (PubChem CID 139594284) has the molecular formula C25H43NO5 and a molecular weight of 437.62 g/mol. Its IUPAC name is (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid
PubChem CID139594284
Molecular FormulaC25H43NO5
Molecular Weight437.62 g/mol
Exact Mass437.31
IUPAC Name(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C25H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-21-22(2)31-25(30)20-19-24(28)29/h10-11,19-20,22H,3-9,12-18,21H2,1-2H3,(H,26,27)(H,28,29)/b11-10?,20-19-
InChIKeyBAMILFSYGWVQLH-MIZJHOCHSA-N
XLogP5.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.71
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid (CID 139594284) is (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid?
The InChIKey is BAMILFSYGWVQLH-MIZJHOCHSA-N. The full InChI is InChI=1S/C25H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-21-22(2)31-25(30)20-19-24(28)29/h10-11,19-20,22H,3-9,12-18,21H2,1-2H3,(H,26,27)(H,28,29)/b11-10?,20-19-.
What are the key properties of (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid?
(Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 437.62 g/mol, XLogP of 5.71, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 139594284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).