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

C23H32N2O — CID 145394890

IUPAC2-[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
InChIInChI=1S/C23H32N2O/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/h7-9,16H,1-4,10-12,14-15,17-18H2,5-6H3/b9-8-,22-16+
InChIKeyFMYTUTDECVCEPS-FHALQEEUSA-N
MW352.52 g/mol
LogP4.99
Rot. Bonds10

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

2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394890) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394890
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name2-[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
InChIInChI=1S/C23H32N2O/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/h7-9,16H,1-4,10-12,14-15,17-18H2,5-6H3/b9-8-,22-16+
InChIKeyFMYTUTDECVCEPS-FHALQEEUSA-N
XLogP4.99
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394890) is 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 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 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.
What is the InChIKey of 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is FMYTUTDECVCEPS-FHALQEEUSA-N. The full InChI is InChI=1S/C23H32N2O/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/h7-9,16H,1-4,10-12,14-15,17-18H2,5-6H3/b9-8-,22-16+.
What are the key properties of 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 352.52 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).