4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

C14H23NO — CID 114473721

IUPAC4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C14H23NO/c1-10(2)4-7-14(16)11-8-12-5-6-13(9-11)15(12)3/h11-13H,1,4-9H2,2-3H3
InChIKeySMPWHVUFNRZHEO-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.78
Rot. Bonds4

About 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (PubChem CID 114473721) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
PubChem CID114473721
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C14H23NO/c1-10(2)4-7-14(16)11-8-12-5-6-13(9-11)15(12)3/h11-13H,1,4-9H2,2-3H3
InChIKeySMPWHVUFNRZHEO-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
CID 134947963
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
1-[(2R)-8-methyl-2-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 91303451
(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260106
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938064
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
3-Decyl-12-methylidene-1-(1-methylpiperidin-4-yl)-16-pentylhenicosan-1-one
CID 132065063
1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone
CID 174071459
1-(8-Propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 174163893
(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 56600814
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 71434709

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (CID 114473721) is 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is C=C(C)CCC(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The InChIKey is SMPWHVUFNRZHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-10(2)4-7-14(16)11-8-12-5-6-13(9-11)15(12)3/h11-13H,1,4-9H2,2-3H3.
What are the key properties of 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is sourced from PubChem (CID 114473721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).