(Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one

C19H31NO — CID 90443580

IUPAC(Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one
SMILESC=C(/C=C\C)C(/C=C/C)(CCN1CCCCC1)C(=O)CC
InChIInChI=1S/C19H31NO/c1-5-11-17(4)19(12-6-2,18(21)7-3)13-16-20-14-9-8-10-15-20/h5-6,11-12H,4,7-10,13-16H2,1-3H3/b11-5-,12-6+
InChIKeyVUIQSTOUWLBJHF-JTAXDKCCSA-N
MW289.46 g/mol
LogP4.54
Rot. Bonds8

About (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one

(Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one (PubChem CID 90443580) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one.

Molecular Properties

Compound Name(Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one
PubChem CID90443580
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one
SMILESC=C(/C=C\C)C(/C=C/C)(CCN1CCCCC1)C(=O)CC
InChIInChI=1S/C19H31NO/c1-5-11-17(4)19(12-6-2,18(21)7-3)13-16-20-14-9-8-10-15-20/h5-6,11-12H,4,7-10,13-16H2,1-3H3/b11-5-,12-6+
InChIKeyVUIQSTOUWLBJHF-JTAXDKCCSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one with MolForge

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Related Compounds

(3Z)-5-fluoro-1-(1-methylpiperidin-4-yl)hexa-3,5-dien-1-one
CID 60021033
3-Allyl-1,3-dimethyl-piperidin-4-one
CID 13740022
1-(1-Methyl-4-prop-2-enylpiperidin-4-yl)ethanone
CID 20798296
(Z)-2-methylidene-1-(1-methylpiperidin-4-yl)pent-3-en-1-one
CID 88898736
15-(Diethylamino)-6,8,8,11,13,13-hexamethylpentadeca-5,10-dien-2-one
CID 91464244
(4-Methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 123169995
(4-Ethylcyclohexa-1,5-dien-1-yl)-[1-(4-methylpentyl)piperidin-4-yl]methanone
CID 141815343
3-ethenyl-8-methyl-4-[(Z)-prop-1-enyl]-8-azaspiro[4.5]dec-3-en-2-one
CID 141944344
1-(Cyclohepta-1,3,6-trien-1-ylmethyl)-3,3-dimethylpiperidin-4-one
CID 141980100
(2E)-2-ethenyl-1-(1-methylpiperidin-4-yl)penta-2,4-dien-1-one
CID 142009606
3,4-Bis(ethenyl)-8-methyl-8-azaspiro[4.5]dec-3-en-2-one
CID 142015067
(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
CID 142099631

Frequently Asked Questions

What is the IUPAC name of (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one?
The IUPAC name of (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one (CID 90443580) is (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one.
What is the SMILES notation for (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one?
The canonical SMILES for (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one is C=C(/C=C\C)C(/C=C/C)(CCN1CCCCC1)C(=O)CC.
What is the InChIKey of (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one?
The InChIKey is VUIQSTOUWLBJHF-JTAXDKCCSA-N. The full InChI is InChI=1S/C19H31NO/c1-5-11-17(4)19(12-6-2,18(21)7-3)13-16-20-14-9-8-10-15-20/h5-6,11-12H,4,7-10,13-16H2,1-3H3/b11-5-,12-6+.
What are the key properties of (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one?
(Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one has a molecular weight of 289.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methylidene-4-(2-piperidin-1-ylethyl)-4-[(E)-prop-1-enyl]oct-6-en-3-one is sourced from PubChem (CID 90443580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).