4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid

C22H37NO4 — CID 154198656

IUPAC4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-21(25)18-19-22(26)27/h9-10,18-19H,2-8,11-17H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDCSLZQFIZNKKOL-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.31
Rot. Bonds17

About 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid

4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid (PubChem CID 154198656) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
PubChem CID154198656
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-21(25)18-19-22(26)27/h9-10,18-19H,2-8,11-17H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDCSLZQFIZNKKOL-UHFFFAOYSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-prop-2-enoyloctadec-9-enamide
CID 173156357
(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
CID 10121222
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid
CID 101277167
(Z)-but-2-enedioic acid;(Z)-N-(2-hydroxyethyl)octadec-9-enamide
CID 154734676
icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818
N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
CID 173415612
(Z)-but-2-enedioic acid;dec-2-en-1-ol
CID 174232749
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243

Frequently Asked Questions

What is the IUPAC name of 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid (CID 154198656) is 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid?
The InChIKey is DCSLZQFIZNKKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-21(25)18-19-22(26)27/h9-10,18-19H,2-8,11-17H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid?
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid has a molecular weight of 379.54 g/mol, XLogP of 5.31, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 154198656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).