(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid

C26H47NO3 — CID 86748487

IUPAC(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25(28)22-23-26(29)30/h9-10,22-23H,2-8,11-21,24H2,1H3,(H,27,28)(H,29,30)/b10-9-,23-22-
InChIKeyHFTMOSZPEWXFIA-UZWYTINPSA-N
MW421.67 g/mol
LogP7.34
Rot. Bonds22

About (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid (PubChem CID 86748487) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
PubChem CID86748487
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25(28)22-23-26(29)30/h9-10,22-23H,2-8,11-21,24H2,1H3,(H,27,28)(H,29,30)/b10-9-,23-22-
InChIKeyHFTMOSZPEWXFIA-UZWYTINPSA-N
XLogP7.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid
CID 101277167
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
CID 101277205
(E)-N-butyldec-2-enamide
CID 160628271
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid (CID 86748487) is (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HFTMOSZPEWXFIA-UZWYTINPSA-N. The full InChI is InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25(28)22-23-26(29)30/h9-10,22-23H,2-8,11-21,24H2,1H3,(H,27,28)(H,29,30)/b10-9-,23-22-.
What are the key properties of (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 421.67 g/mol, XLogP of 7.34, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 86748487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).