(3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one

C19H31NO4 — CID 146233292

IUPAC(3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one
SMILESCO/C(C)=C(/C=C(\C=C(/C)OC)CC(=O)N1CCCCC1C)OC
InChIInChI=1S/C19H31NO4/c1-14-9-7-8-10-20(14)19(21)13-17(11-15(2)22-4)12-18(24-6)16(3)23-5/h11-12,14H,7-10,13H2,1-6H3/b15-11+,17-12+,18-16-
InChIKeyWSBNDTGXLRMIEV-PJJCKRMZSA-N
MW337.46 g/mol
LogP3.78
Rot. Bonds7

About (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one

(3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one (PubChem CID 146233292) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one
PubChem CID146233292
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one
SMILESCO/C(C)=C(/C=C(\C=C(/C)OC)CC(=O)N1CCCCC1C)OC
InChIInChI=1S/C19H31NO4/c1-14-9-7-8-10-20(14)19(21)13-17(11-15(2)22-4)12-18(24-6)16(3)23-5/h11-12,14H,7-10,13H2,1-6H3/b15-11+,17-12+,18-16-
InChIKeyWSBNDTGXLRMIEV-PJJCKRMZSA-N
XLogP3.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one?
The IUPAC name of (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one (CID 146233292) is (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one is CO/C(C)=C(/C=C(\C=C(/C)OC)CC(=O)N1CCCCC1C)OC.
What is the InChIKey of (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one?
The InChIKey is WSBNDTGXLRMIEV-PJJCKRMZSA-N. The full InChI is InChI=1S/C19H31NO4/c1-14-9-7-8-10-20(14)19(21)13-17(11-15(2)22-4)12-18(24-6)16(3)23-5/h11-12,14H,7-10,13H2,1-6H3/b15-11+,17-12+,18-16-.
What are the key properties of (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one?
(3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one has a molecular weight of 337.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5,6-dimethoxy-3-[(E)-2-methoxyprop-1-enyl]-1-(2-methylpiperidin-1-yl)hepta-3,5-dien-1-one is sourced from PubChem (CID 146233292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).