(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid

C19H25NO3 — CID 174987194

IUPAC(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C19H25NO3/c1-2-3-4-6-9-16(12-13-19(22)23)14-18(21)20-15-17-10-7-5-8-11-17/h5,7-13H,2-4,6,14-15H2,1H3,(H,20,21)(H,22,23)/b13-12+,16-9-
InChIKeyCOELWFRNSONKKH-AJUTYLIOSA-N
MW315.41 g/mol
LogP3.84
Rot. Bonds10

About (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid

(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid (PubChem CID 174987194) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid
PubChem CID174987194
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CC(=O)NCc1ccccc1
InChIInChI=1S/C19H25NO3/c1-2-3-4-6-9-16(12-13-19(22)23)14-18(21)20-15-17-10-7-5-8-11-17/h5,7-13H,2-4,6,14-15H2,1H3,(H,20,21)(H,22,23)/b13-12+,16-9-
InChIKeyCOELWFRNSONKKH-AJUTYLIOSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzylundecanamide
CID 5078198
1-N,1-N'-dibenzyloct-1-ene-1,1-diamine
CID 139931030
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
(E)-N-benzylhexadec-4-enamide
CID 175178729
(E)-N-benzyloct-3-enamide
CID 14875642
(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985623
(E)-N-benzyl-9-oxooctadec-12-enamide
CID 174776077
(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985640
N'-benzyl-N-propylpropanediamide
CID 108940601
(E)-2-benzyloct-2-enal
CID 23267291
N-benzyl-3-oxopentanamide
CID 10632061
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid (CID 174987194) is (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid is CCCCC/C=C(/C=C/C(=O)O)CC(=O)NCc1ccccc1.
What is the InChIKey of (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid?
The InChIKey is COELWFRNSONKKH-AJUTYLIOSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-3-4-6-9-16(12-13-19(22)23)14-18(21)20-15-17-10-7-5-8-11-17/h5,7-13H,2-4,6,14-15H2,1H3,(H,20,21)(H,22,23)/b13-12+,16-9-.
What are the key properties of (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid?
(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid has a molecular weight of 315.41 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid is sourced from PubChem (CID 174987194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).