(6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one

C16H27NO — CID 91721006

IUPAC(6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one
SMILESCC(=O)CCC(C)/C=C1/CC(C)C2CCCN2C1
InChIInChI=1S/C16H27NO/c1-12(6-7-14(3)18)9-15-10-13(2)16-5-4-8-17(16)11-15/h9,12-13,16H,4-8,10-11H2,1-3H3/b15-9-
InChIKeyXWHIAJPZWVSBFE-DHDCSXOGSA-N
MW249.40 g/mol
LogP3.42
Rot. Bonds4

About (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one

(6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one (PubChem CID 91721006) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one.

Molecular Properties

Compound Name(6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one
PubChem CID91721006
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one
SMILESCC(=O)CCC(C)/C=C1/CC(C)C2CCCN2C1
InChIInChI=1S/C16H27NO/c1-12(6-7-14(3)18)9-15-10-13(2)16-5-4-8-17(16)11-15/h9,12-13,16H,4-8,10-11H2,1-3H3/b15-9-
InChIKeyXWHIAJPZWVSBFE-DHDCSXOGSA-N
XLogP3.42
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 ≤ 53.42
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

(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260106
(8R,8aS,Z)-8-Methyl-6-((R)-2-methylhexylidene)octahydroindolizine
CID 91721002
(2Z,8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457962
(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457967
(8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 58718244
(8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69557565
2-Ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69589128
2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
CID 174459137
2-propylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
CID 174459406
(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
CID 174471808
(5R,8aR)-5-propan-2-yl-5,6,8,8a-tetrahydro-3H-indolizin-7-one
CID 11367347
(1R,4R,8R,11S)-9,11-dimethyl-12-azatricyclo[6.3.1.04,12]dodec-9-en-6-one
CID 11680044

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one?
The IUPAC name of (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one (CID 91721006) is (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one.
What is the SMILES notation for (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one?
The canonical SMILES for (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one is CC(=O)CCC(C)/C=C1/CC(C)C2CCCN2C1.
What is the InChIKey of (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one?
The InChIKey is XWHIAJPZWVSBFE-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(6-7-14(3)18)9-15-10-13(2)16-5-4-8-17(16)11-15/h9,12-13,16H,4-8,10-11H2,1-3H3/b15-9-.
What are the key properties of (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one?
(6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one has a molecular weight of 249.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-one is sourced from PubChem (CID 91721006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).