ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone

C16H27NO — CID 142819934

IUPACethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C/C=C\C=C(/C)C1CCC(C(C)=O)N1C.CC
InChIInChI=1S/C14H21NO.C2H6/c1-5-6-7-8-11(2)13-9-10-14(12(3)16)15(13)4;1-2/h5-8,13-14H,1,9-10H2,2-4H3;1-2H3/b7-6-,11-8+;
InChIKeyZBAMLCPEZRXNLZ-DWROGWBBSA-N
MW249.40 g/mol
LogP3.75
Rot. Bonds4

About ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone

ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 142819934) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone
PubChem CID142819934
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Nameethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C/C=C\C=C(/C)C1CCC(C(C)=O)N1C.CC
InChIInChI=1S/C14H21NO.C2H6/c1-5-6-7-8-11(2)13-9-10-14(12(3)16)15(13)4;1-2/h5-8,13-14H,1,9-10H2,2-4H3;1-2H3/b7-6-,11-8+;
InChIKeyZBAMLCPEZRXNLZ-DWROGWBBSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(9Z)-10-ethenyl-2,3,5,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-one
CID 162419740
1-(1-Methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
CID 18740776
(1S,5R)-4-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 68636479
1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one
CID 71018216
1-[1-[(2Z,4E,7E,9Z)-7-methyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)dodeca-2,7,9,11-tetraen-5-yl]pyrrolidin-2-yl]ethanone
CID 89953278
1-(2-Methyl-1,3,6,7-tetrahydroisoindol-1-yl)ethanone
CID 129172060
1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
CID 142147242
2-Ethyl-1-propyl-1-azaspiro[4.5]dec-9-en-6-one
CID 142434257
1-(5-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidin-2-yl)ethanone
CID 143036569
1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone
CID 143089438
ethane;(4E)-4-[(Z)-prop-1-enyl]-3-pyrrolidin-1-ylhepta-4,6-dien-2-one
CID 144076392
1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone
CID 146360858

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone (CID 142819934) is ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone is C=C/C=C\C=C(/C)C1CCC(C(C)=O)N1C.CC.
What is the InChIKey of ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is ZBAMLCPEZRXNLZ-DWROGWBBSA-N. The full InChI is InChI=1S/C14H21NO.C2H6/c1-5-6-7-8-11(2)13-9-10-14(12(3)16)15(13)4;1-2/h5-8,13-14H,1,9-10H2,2-4H3;1-2H3/b7-6-,11-8+;.
What are the key properties of ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone?
ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 249.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 142819934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).