(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one

C20H31NO — CID 123398182

IUPAC(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one
SMILESC=CC(=CC=CC)C1(CCC(C)C(=O)/C=C/C)CCNCC1
InChIInChI=1S/C20H31NO/c1-5-8-10-18(7-3)20(13-15-21-16-14-20)12-11-17(4)19(22)9-6-2/h5-10,17,21H,3,11-16H2,1-2,4H3/b8-5?,9-6+,18-10?
InChIKeyHAJWYMKSCDZTNG-GVQTWVQESA-N
MW301.47 g/mol
LogP4.61
Rot. Bonds8

About (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one

(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one (PubChem CID 123398182) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one
PubChem CID123398182
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one
SMILESC=CC(=CC=CC)C1(CCC(C)C(=O)/C=C/C)CCNCC1
InChIInChI=1S/C20H31NO/c1-5-8-10-18(7-3)20(13-15-21-16-14-20)12-11-17(4)19(22)9-6-2/h5-10,17,21H,3,11-16H2,1-2,4H3/b8-5?,9-6+,18-10?
InChIKeyHAJWYMKSCDZTNG-GVQTWVQESA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 46934066
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1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
CID 135225668
[5-Fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
CID 142247449
8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
(4-Fluorocyclohexa-1,3-dien-1-yl)-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperidin-4-yl]methanone
CID 163739388
3-[1-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320203
2-[2-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320250
3-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320396
2-[2-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320430
(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one
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2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one
CID 20250045

Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one?
The IUPAC name of (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one (CID 123398182) is (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one.
What is the SMILES notation for (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one?
The canonical SMILES for (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one is C=CC(=CC=CC)C1(CCC(C)C(=O)/C=C/C)CCNCC1.
What is the InChIKey of (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one?
The InChIKey is HAJWYMKSCDZTNG-GVQTWVQESA-N. The full InChI is InChI=1S/C20H31NO/c1-5-8-10-18(7-3)20(13-15-21-16-14-20)12-11-17(4)19(22)9-6-2/h5-10,17,21H,3,11-16H2,1-2,4H3/b8-5?,9-6+,18-10?.
What are the key properties of (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one?
(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one has a molecular weight of 301.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one is sourced from PubChem (CID 123398182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).