ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile

C24H36N2O — CID 145394816

IUPACethane;2-[1-[(3Z,7E)-8-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)CN1CCC(C)(CC#N)CC1)OC.CC
InChIInChI=1S/C22H30N2O.C2H6/c1-7-21(25-6)16-20(4)19(3)9-8-18(2)17-24-14-11-22(5,10-13-23)12-15-24;1-2/h7-9,16H,1-4,10-12,14-15,17H2,5-6H3;1-2H3/b9-8-,21-16+;
InChIKeyMDHPHQVGNRZECT-LTLYLUBLSA-N
MW368.57 g/mol
LogP5.97
Rot. Bonds9

About ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile

ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394816) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394816
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Nameethane;2-[1-[(3Z,7E)-8-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)CN1CCC(C)(CC#N)CC1)OC.CC
InChIInChI=1S/C22H30N2O.C2H6/c1-7-21(25-6)16-20(4)19(3)9-8-18(2)17-24-14-11-22(5,10-13-23)12-15-24;1-2/h7-9,16H,1-4,10-12,14-15,17H2,5-6H3;1-2H3/b9-8-,21-16+;
InChIKeyMDHPHQVGNRZECT-LTLYLUBLSA-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'}

Analyze ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394816) is ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[1-[(3Z,7E)-8-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)CN1CCC(C)(CC#N)CC1)OC.CC.
What is the InChIKey of ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is MDHPHQVGNRZECT-LTLYLUBLSA-N. The full InChI is InChI=1S/C22H30N2O.C2H6/c1-7-21(25-6)16-20(4)19(3)9-8-18(2)17-24-14-11-22(5,10-13-23)12-15-24;1-2/h7-9,16H,1-4,10-12,14-15,17H2,5-6H3;1-2H3/b9-8-,21-16+;.
What are the key properties of ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[1-[(3Z,7E)-8-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,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).