(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid

C13H21NO3 — CID 101277167

IUPAC(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCC/C=C/CNC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(16)17/h7-10H,2-6,11H2,1H3,(H,14,15)(H,16,17)/b8-7+,10-9+
InChIKeyUTXXFAUSKCRJDR-XBLVEGMJSA-N
MW239.31 g/mol
LogP2.27
Rot. Bonds9

About (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid (PubChem CID 101277167) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid
PubChem CID101277167
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid
SMILESCCCCCC/C=C/CNC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H21NO3/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(16)17/h7-10H,2-6,11H2,1H3,(H,14,15)(H,16,17)/b8-7+,10-9+
InChIKeyUTXXFAUSKCRJDR-XBLVEGMJSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.27
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'}

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Related Compounds

(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N-[(E)-pentadec-2-enyl]acetamide
CID 118028495
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
(Z)-but-2-enedioic acid;dec-2-en-1-ol
CID 174232749
undec-2-enoic acid
CID 519180
acetic acid;(E)-tetradec-7-ene
CID 174697247
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
N,N'-bis[(E)-non-2-enyl]hexanediamide
CID 101279958
(Z)-but-2-enedioic acid;non-3-en-1-ol
CID 175499444
but-2-enoic acid;(Z)-hexadec-5-ene
CID 175450029

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid (CID 101277167) is (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid is CCCCCC/C=C/CNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is UTXXFAUSKCRJDR-XBLVEGMJSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(16)17/h7-10H,2-6,11H2,1H3,(H,14,15)(H,16,17)/b8-7+,10-9+.
What are the key properties of (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 101277167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).