(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid

C15H25NO3 — CID 174985623

IUPAC(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CCC(=O)NCC
InChIInChI=1S/C15H25NO3/c1-3-5-6-7-8-13(10-12-15(18)19)9-11-14(17)16-4-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,16,17)(H,18,19)/b12-10+,13-8+
InChIKeyWGMGARCWVXIPMF-PJCPOQCISA-N
MW267.37 g/mol
LogP3.05
Rot. Bonds10

About (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid

(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid (PubChem CID 174985623) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
PubChem CID174985623
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CCC(=O)NCC
InChIInChI=1S/C15H25NO3/c1-3-5-6-7-8-13(10-12-15(18)19)9-11-14(17)16-4-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,16,17)(H,18,19)/b12-10+,13-8+
InChIKeyWGMGARCWVXIPMF-PJCPOQCISA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.05
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

(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985640
(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985662
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid
CID 174987194
(Z)-but-2-enedioic acid;(Z)-N-(2-hydroxyethyl)octadec-9-enamide
CID 154734676
but-2-enedioic acid;undecane
CID 157202832
(Z)-N-ethyldocos-13-enamide;(Z)-octadec-9-enamide
CID 175513367
N-ethyloctadecanamide;octadecanamide
CID 159879248
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N,N'-diethylnonanediamide
CID 89048639
(Z)-oct-2-enoic acid
CID 5282713

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid (CID 174985623) is (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid is CCCCC/C=C(/C=C/C(=O)O)CCC(=O)NCC.
What is the InChIKey of (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The InChIKey is WGMGARCWVXIPMF-PJCPOQCISA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-5-6-7-8-13(10-12-15(18)19)9-11-14(17)16-4-2/h8,10,12H,3-7,9,11H2,1-2H3,(H,16,17)(H,18,19)/b12-10+,13-8+.
What are the key properties of (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid?
(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid is sourced from PubChem (CID 174985623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).