(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate

C9H12NO2- — CID 19365037

IUPAC(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
SMILESC=C/C=C/CNC/C=C/C(=O)[O-]
InChIInChI=1S/C9H13NO2/c1-2-3-4-7-10-8-5-6-9(11)12/h2-6,10H,1,7-8H2,(H,11,12)/p-1/b4-3+,6-5+
InChIKeyYEPRFBKHKWROAL-VNKDHWASSA-M
MW166.20 g/mol
LogP-0.38
Rot. Bonds6

About (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate

(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate (PubChem CID 19365037) has the molecular formula C9H12NO2- and a molecular weight of 166.20 g/mol. Its IUPAC name is (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
PubChem CID19365037
Molecular FormulaC9H12NO2-
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
SMILESC=C/C=C/CNC/C=C/C(=O)[O-]
InChIInChI=1S/C9H13NO2/c1-2-3-4-7-10-8-5-6-9(11)12/h2-6,10H,1,7-8H2,(H,11,12)/p-1/b4-3+,6-5+
InChIKeyYEPRFBKHKWROAL-VNKDHWASSA-M
XLogP-0.38
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enylpenta-2,4-dien-1-amine
CID 54219064
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
sodium hexa-3,5-dienoate
CID 74086378
bis((Z)-but-2-enedioate);copper
CID 172736667
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
(E)-4-hydroxybut-2-enoate
CID 19770800
bis((2E)-penta-2,4-dienoate);bis(propan-2-olate);titanium(4+)
CID 102429681
(3E)-N-ethylhexa-3,5-dienamide
CID 155482476
(E)-but-2-enedioate
CID 5460307
2,2-dimethoxy-N-[(2Z)-penta-2,4-dienyl]acetamide
CID 146555235
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
sodium pent-2-enoate
CID 141188038

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
The IUPAC name of (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate (CID 19365037) is (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate.
What is the SMILES notation for (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
The canonical SMILES for (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate is C=C/C=C/CNC/C=C/C(=O)[O-].
What is the InChIKey of (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
The InChIKey is YEPRFBKHKWROAL-VNKDHWASSA-M. The full InChI is InChI=1S/C9H13NO2/c1-2-3-4-7-10-8-5-6-9(11)12/h2-6,10H,1,7-8H2,(H,11,12)/p-1/b4-3+,6-5+.
What are the key properties of (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate?
(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate has a molecular weight of 166.20 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate is sourced from PubChem (CID 19365037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).