ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one

C17H33NO — CID 163241816

IUPACethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one
SMILESC/C=C\C1=C(C)CNC(C(=O)C(C)C)C1.CC.CC
InChIInChI=1S/C13H21NO.2C2H6/c1-5-6-11-7-12(13(15)9(2)3)14-8-10(11)4;2*1-2/h5-6,9,12,14H,7-8H2,1-4H3;2*1-2H3/b6-5-;;
InChIKeyGKTPHGCSGFPUDS-XNOMRPDFSA-N
MW267.46 g/mol
LogP4.52
Rot. Bonds3

About ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one

ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one (PubChem CID 163241816) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one
PubChem CID163241816
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Nameethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one
SMILESC/C=C\C1=C(C)CNC(C(=O)C(C)C)C1.CC.CC
InChIInChI=1S/C13H21NO.2C2H6/c1-5-6-11-7-12(13(15)9(2)3)14-8-10(11)4;2*1-2/h5-6,9,12,14H,7-8H2,1-4H3;2*1-2H3/b6-5-;;
InChIKeyGKTPHGCSGFPUDS-XNOMRPDFSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one (CID 163241816) is ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one is C/C=C\C1=C(C)CNC(C(=O)C(C)C)C1.CC.CC.
What is the InChIKey of ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one?
The InChIKey is GKTPHGCSGFPUDS-XNOMRPDFSA-N. The full InChI is InChI=1S/C13H21NO.2C2H6/c1-5-6-11-7-12(13(15)9(2)3)14-8-10(11)4;2*1-2/h5-6,9,12,14H,7-8H2,1-4H3;2*1-2H3/b6-5-;;.
What are the key properties of ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one?
ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one has a molecular weight of 267.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]propan-1-one is sourced from PubChem (CID 163241816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).