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

C25H38N2O — CID 145394889

IUPACethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-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)COC.CC
InChIInChI=1S/C23H32N2O.C2H6/c1-7-22(18-26-6)16-21(4)20(3)9-8-19(2)17-25-14-11-23(5,10-13-24)12-15-25;1-2/h7-9,16H,1-4,10-12,14-15,17-18H2,5-6H3;1-2H3/b9-8-,22-16+;
InChIKeyAQDCJUPXNIVUHK-QWJBFRASSA-N
MW382.59 g/mol
LogP6.01
Rot. Bonds10

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

ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394889) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394889
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Nameethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-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)COC.CC
InChIInChI=1S/C23H32N2O.C2H6/c1-7-22(18-26-6)16-21(4)20(3)9-8-19(2)17-25-14-11-23(5,10-13-24)12-15-25;1-2/h7-9,16H,1-4,10-12,14-15,17-18H2,5-6H3;1-2H3/b9-8-,22-16+;
InChIKeyAQDCJUPXNIVUHK-QWJBFRASSA-N
XLogP6.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-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-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394889) is ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-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-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-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)COC.CC.
What is the InChIKey of ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is AQDCJUPXNIVUHK-QWJBFRASSA-N. The full InChI is InChI=1S/C23H32N2O.C2H6/c1-7-22(18-26-6)16-21(4)20(3)9-8-19(2)17-25-14-11-23(5,10-13-24)12-15-25;1-2/h7-9,16H,1-4,10-12,14-15,17-18H2,5-6H3;1-2H3/b9-8-,22-16+;.
What are the key properties of ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 382.59 g/mol, XLogP of 6.01, 10 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-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).