ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one

C16H31NO — CID 143575882

IUPACethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one
SMILESC=C(CC)C(=C)C1CC(=O)CCN1C.CC.CC
InChIInChI=1S/C12H19NO.2C2H6/c1-5-9(2)10(3)12-8-11(14)6-7-13(12)4;2*1-2/h12H,2-3,5-8H2,1,4H3;2*1-2H3
InChIKeyOXAQOECNNDNVSV-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.22
Rot. Bonds3

About ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one

ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one (PubChem CID 143575882) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one.

Molecular Properties

Compound Nameethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one
PubChem CID143575882
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one
SMILESC=C(CC)C(=C)C1CC(=O)CCN1C.CC.CC
InChIInChI=1S/C12H19NO.2C2H6/c1-5-9(2)10(3)12-8-11(14)6-7-13(12)4;2*1-2/h12H,2-3,5-8H2,1,4H3;2*1-2H3
InChIKeyOXAQOECNNDNVSV-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one?
The IUPAC name of ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one (CID 143575882) is ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one.
What is the SMILES notation for ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one?
The canonical SMILES for ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one is C=C(CC)C(=C)C1CC(=O)CCN1C.CC.CC.
What is the InChIKey of ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one?
The InChIKey is OXAQOECNNDNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.2C2H6/c1-5-9(2)10(3)12-8-11(14)6-7-13(12)4;2*1-2/h12H,2-3,5-8H2,1,4H3;2*1-2H3.
What are the key properties of ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one?
ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one has a molecular weight of 253.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(3-methylidenepent-1-en-2-yl)piperidin-4-one is sourced from PubChem (CID 143575882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).