(Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid

C12H16FNO3 — CID 144523293

IUPAC(Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC/C(F)=C\C=C(/C)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H16FNO3/c1-3-4-10(13)6-5-9(2)14-11(15)7-8-12(16)17/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/b8-7-,9-5+,10-6+
InChIKeyAYSXNAFSUHGOET-ZRMMOYSKSA-N
MW241.26 g/mol
LogP2.30
Rot. Bonds6

About (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 144523293) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID144523293
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCC/C(F)=C\C=C(/C)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H16FNO3/c1-3-4-10(13)6-5-9(2)14-11(15)7-8-12(16)17/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/b8-7-,9-5+,10-6+
InChIKeyAYSXNAFSUHGOET-ZRMMOYSKSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid (CID 144523293) is (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid is CCC/C(F)=C\C=C(/C)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is AYSXNAFSUHGOET-ZRMMOYSKSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-4-10(13)6-5-9(2)14-11(15)7-8-12(16)17/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)/b8-7-,9-5+,10-6+.
What are the key properties of (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 241.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(2E,4E)-5-fluoroocta-2,4-dien-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 144523293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).