(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid

C14H23NO3 — CID 101277205

IUPAC(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
SMILESC/C=C/CCCCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-12-15-13(16)10-11-14(17)18/h2-3,10-11H,4-9,12H2,1H3,(H,15,16)(H,17,18)/b3-2+,11-10+
InChIKeyQTFIWKWOINEMID-MYPVRGOXSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds10

About (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid (PubChem CID 101277205) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
PubChem CID101277205
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid
SMILESC/C=C/CCCCCCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-12-15-13(16)10-11-14(17)18/h2-3,10-11H,4-9,12H2,1H3,(H,15,16)(H,17,18)/b3-2+,11-10+
InChIKeyQTFIWKWOINEMID-MYPVRGOXSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
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 (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
N,N'-bis[(E)-dec-8-enyl]hexanediamide
CID 101279972
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
N,N'-bis[(E)-undec-9-enyl]hexanediamide
CID 101279982
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid (CID 101277205) is (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid is C/C=C/CCCCCCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is QTFIWKWOINEMID-MYPVRGOXSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-12-15-13(16)10-11-14(17)18/h2-3,10-11H,4-9,12H2,1H3,(H,15,16)(H,17,18)/b3-2+,11-10+.
What are the key properties of (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(E)-dec-8-enyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 101277205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).