ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone

C17H29NO — CID 142949816

IUPACethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone
SMILESC=C/C=C\C(=C/C)C1(C(C)=O)CCN(C)CC1.CC
InChIInChI=1S/C15H23NO.C2H6/c1-5-7-8-14(6-2)15(13(3)17)9-11-16(4)12-10-15;1-2/h5-8H,1,9-12H2,2-4H3;1-2H3/b8-7-,14-6+;
InChIKeyQDOHHOZPYLGQSD-YNUUUUQWSA-N
MW263.43 g/mol
LogP4.00
Rot. Bonds4

About ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone

ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone (PubChem CID 142949816) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone
PubChem CID142949816
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Nameethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone
SMILESC=C/C=C\C(=C/C)C1(C(C)=O)CCN(C)CC1.CC
InChIInChI=1S/C15H23NO.C2H6/c1-5-7-8-14(6-2)15(13(3)17)9-11-16(4)12-10-15;1-2/h5-8H,1,9-12H2,2-4H3;1-2H3/b8-7-,14-6+;
InChIKeyQDOHHOZPYLGQSD-YNUUUUQWSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.00
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-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
The IUPAC name of ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone (CID 142949816) is ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone.
What is the SMILES notation for ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
The canonical SMILES for ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone is C=C/C=C\C(=C/C)C1(C(C)=O)CCN(C)CC1.CC.
What is the InChIKey of ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
The InChIKey is QDOHHOZPYLGQSD-YNUUUUQWSA-N. The full InChI is InChI=1S/C15H23NO.C2H6/c1-5-7-8-14(6-2)15(13(3)17)9-11-16(4)12-10-15;1-2/h5-8H,1,9-12H2,2-4H3;1-2H3/b8-7-,14-6+;.
What are the key properties of ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone?
ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone has a molecular weight of 263.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-yl]ethanone is sourced from PubChem (CID 142949816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).