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

C14H23NO3 — CID 174985640

IUPAC(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CCC(=O)NC
InChIInChI=1S/C14H23NO3/c1-3-4-5-6-7-12(9-11-14(17)18)8-10-13(16)15-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,16)(H,17,18)/b11-9+,12-7+
InChIKeyZAAZKTLSVFSRGP-DMXQEXBGSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds9

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

(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid (PubChem CID 174985640) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid
PubChem CID174985640
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CCC(=O)NC
InChIInChI=1S/C14H23NO3/c1-3-4-5-6-7-12(9-11-14(17)18)8-10-13(16)15-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,16)(H,17,18)/b11-9+,12-7+
InChIKeyZAAZKTLSVFSRGP-DMXQEXBGSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985623
(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985662
N-methylheptacosanamide
CID 18175889
N-methylnonadecanamide
CID 2724821
N-methylundecanamide
CID 23297450
(Z)-N-methyldec-4-enamide
CID 151338477
(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid
CID 174987194
ethane;N-methyltetradecanamide
CID 153349961
but-2-enedioic acid;undecane
CID 157202832
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
(Z)-oct-2-enoic acid
CID 5282713
2-octadecyldocos-2-enal
CID 54072385

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid (CID 174985640) is (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid is CCCCC/C=C(/C=C/C(=O)O)CCC(=O)NC.
What is the InChIKey of (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The InChIKey is ZAAZKTLSVFSRGP-DMXQEXBGSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-4-5-6-7-12(9-11-14(17)18)8-10-13(16)15-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,16)(H,17,18)/b11-9+,12-7+.
What are the key properties of (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid?
(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid is sourced from PubChem (CID 174985640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).