(2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one

C17H29NO2 — CID 146358198

IUPAC(2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one
SMILESCCOC(=C/C(C)C)/C=C(\CC)C(=O)N1CCCC1C
InChIInChI=1S/C17H29NO2/c1-6-15(12-16(20-7-2)11-13(3)4)17(19)18-10-8-9-14(18)5/h11-14H,6-10H2,1-5H3/b15-12+,16-11+
InChIKeyPKSYTCPXGFOQDH-KSELWQEASA-N
MW279.42 g/mol
LogP3.91
Rot. Bonds6

About (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one

(2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one (PubChem CID 146358198) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one
PubChem CID146358198
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one
SMILESCCOC(=C/C(C)C)/C=C(\CC)C(=O)N1CCCC1C
InChIInChI=1S/C17H29NO2/c1-6-15(12-16(20-7-2)11-13(3)4)17(19)18-10-8-9-14(18)5/h11-14H,6-10H2,1-5H3/b15-12+,16-11+
InChIKeyPKSYTCPXGFOQDH-KSELWQEASA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one 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 (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one (CID 146358198) is (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one is CCOC(=C/C(C)C)/C=C(\CC)C(=O)N1CCCC1C.
What is the InChIKey of (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one?
The InChIKey is PKSYTCPXGFOQDH-KSELWQEASA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-15(12-16(20-7-2)11-13(3)4)17(19)18-10-8-9-14(18)5/h11-14H,6-10H2,1-5H3/b15-12+,16-11+.
What are the key properties of (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one?
(2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one has a molecular weight of 279.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-ethoxy-2-ethyl-6-methyl-1-(2-methylpyrrolidin-1-yl)hepta-2,4-dien-1-one is sourced from PubChem (CID 146358198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).