methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate

C14H23NO3 — CID 2248011

IUPACmethyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate
SMILESCCCN(/C=C/C=C(/C(C)=O)C(=O)OC)CCC
InChIInChI=1S/C14H23NO3/c1-5-9-15(10-6-2)11-7-8-13(12(3)16)14(17)18-4/h7-8,11H,5-6,9-10H2,1-4H3/b11-7+,13-8-
InChIKeyBVUPRWDVOWAOBR-NVGJIZNYSA-N
MW253.34 g/mol
LogP2.31
Rot. Bonds8

About methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate

methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate (PubChem CID 2248011) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate
PubChem CID2248011
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate
SMILESCCCN(/C=C/C=C(/C(C)=O)C(=O)OC)CCC
InChIInChI=1S/C14H23NO3/c1-5-9-15(10-6-2)11-7-8-13(12(3)16)14(17)18-4/h7-8,11H,5-6,9-10H2,1-4H3/b11-7+,13-8-
InChIKeyBVUPRWDVOWAOBR-NVGJIZNYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate (CID 2248011) is methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate is CCCN(/C=C/C=C(/C(C)=O)C(=O)OC)CCC.
What is the InChIKey of methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate?
The InChIKey is BVUPRWDVOWAOBR-NVGJIZNYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-9-15(10-6-2)11-7-8-13(12(3)16)14(17)18-4/h7-8,11H,5-6,9-10H2,1-4H3/b11-7+,13-8-.
What are the key properties of methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate?
methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate has a molecular weight of 253.34 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate is sourced from PubChem (CID 2248011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).