ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile

C24H36N2O — CID 145394717

IUPACethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)OC)CN1CCC(C)(CC#N)CC1.CC
InChIInChI=1S/C22H30N2O.C2H6/c1-18(7-8-19(2)20(3)9-10-21(4)25-6)17-24-15-12-22(5,11-14-23)13-16-24;1-2/h7-10H,1-4,11-13,15-17H2,5-6H3;1-2H3/b8-7-,10-9-;
InChIKeyOUXJUQUSWXDHDW-CGGPWJJTSA-N
MW368.57 g/mol
LogP5.97
Rot. Bonds9

About ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile

ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394717) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394717
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Nameethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)OC)CN1CCC(C)(CC#N)CC1.CC
InChIInChI=1S/C22H30N2O.C2H6/c1-18(7-8-19(2)20(3)9-10-21(4)25-6)17-24-15-12-22(5,11-14-23)13-16-24;1-2/h7-10H,1-4,11-13,15-17H2,5-6H3;1-2H3/b8-7-,10-9-;
InChIKeyOUXJUQUSWXDHDW-CGGPWJJTSA-N
XLogP5.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394717) is ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C(/C=C\C(=C)C(=C)/C=C\C(=C)OC)CN1CCC(C)(CC#N)CC1.CC.
What is the InChIKey of ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is OUXJUQUSWXDHDW-CGGPWJJTSA-N. The full InChI is InChI=1S/C22H30N2O.C2H6/c1-18(7-8-19(2)20(3)9-10-21(4)25-6)17-24-15-12-22(5,11-14-23)13-16-24;1-2/h7-10H,1-4,11-13,15-17H2,5-6H3;1-2H3/b8-7-,10-9-;.
What are the key properties of ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 368.57 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).