ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one

C13H21NO — CID 142088727

IUPACethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one
SMILESC=C/C=C\C(=C)N1CCC(=O)CC1.CC
InChIInChI=1S/C11H15NO.C2H6/c1-3-4-5-10(2)12-8-6-11(13)7-9-12;1-2/h3-5H,1-2,6-9H2;1-2H3/b5-4-;
InChIKeyFODOWVYBKYUNNN-MKWAYWHRSA-N
MW207.32 g/mol
LogP2.93
Rot. Bonds3

About ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one

ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one (PubChem CID 142088727) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one.

Molecular Properties

Compound Nameethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one
PubChem CID142088727
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one
SMILESC=C/C=C\C(=C)N1CCC(=O)CC1.CC
InChIInChI=1S/C11H15NO.C2H6/c1-3-4-5-10(2)12-8-6-11(13)7-9-12;1-2/h3-5H,1-2,6-9H2;1-2H3/b5-4-;
InChIKeyFODOWVYBKYUNNN-MKWAYWHRSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.93
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-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one?
The IUPAC name of ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one (CID 142088727) is ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one.
What is the SMILES notation for ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one?
The canonical SMILES for ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one is C=C/C=C\C(=C)N1CCC(=O)CC1.CC.
What is the InChIKey of ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one?
The InChIKey is FODOWVYBKYUNNN-MKWAYWHRSA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-3-4-5-10(2)12-8-6-11(13)7-9-12;1-2/h3-5H,1-2,6-9H2;1-2H3/b5-4-;.
What are the key properties of ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one?
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one has a molecular weight of 207.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]piperidin-4-one is sourced from PubChem (CID 142088727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).