(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one

C12H21NO — CID 59106061

IUPAC(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)C1CCCN(C)C1
InChIInChI=1S/C12H21NO/c1-10(2)6-7-12(14)11-5-4-8-13(3)9-11/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyHZDATJZCZWWBDJ-VOTSOKGWSA-N
MW195.31 g/mol
LogP2.11
Rot. Bonds3

About (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one

(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one (PubChem CID 59106061) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one
PubChem CID59106061
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)C1CCCN(C)C1
InChIInChI=1S/C12H21NO/c1-10(2)6-7-12(14)11-5-4-8-13(3)9-11/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyHZDATJZCZWWBDJ-VOTSOKGWSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentanone, 2-pentylidene-5-[(1-piperidinyl)methyl]-hydrochloride
CID 54608096
7-(Piperidin-1-ylmethyl)cyclohept-2-en-1-one
CID 134855119
5-Fluoro-1-(1-methylpiperidin-4-yl)hexa-2,5-dien-1-one
CID 90745322
6-[3-(Dimethylamino)propyl]-4-fluorocyclohexa-2,4-dien-1-one
CID 141037902
3-Allyl-1-methyl-4-piperidone
CID 11457792
6-(Piperidin-1-ylmethyl)cyclohex-2-en-1-one
CID 101419248
1-(3-Oxo-5-methyl-4-hexen-1-yl)-2,5-dimethyl-4-piperidone
CID 129790928
2,6,6-Trimethyl-5-piperidin-1-ylcyclohex-2-en-1-one
CID 134919309
2-(1-Methylpiperidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 44382755
(2E)-2-pentylidene-5-(piperidin-1-ylmethyl)cyclopentan-1-one
CID 54608097
6-[(Dimethylamino)methyl]cyclohex-2-en-1-one
CID 13661719
(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one
CID 14765515

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one (CID 59106061) is (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one is CC(C)/C=C/C(=O)C1CCCN(C)C1.
What is the InChIKey of (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one?
The InChIKey is HZDATJZCZWWBDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)6-7-12(14)11-5-4-8-13(3)9-11/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one?
(E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(1-methylpiperidin-3-yl)pent-2-en-1-one is sourced from PubChem (CID 59106061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).