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

C22H30N2O — CID 145394718

IUPAC2-[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
InChIInChI=1S/C22H30N2O/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/h7-10H,1-4,11-13,15-17H2,5-6H3/b8-7-,10-9-
InChIKeyAXHZXGYCOSHMHZ-QRLRYFCNSA-N
MW338.50 g/mol
LogP4.94
Rot. Bonds9

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

2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394718) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394718
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name2-[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
InChIInChI=1S/C22H30N2O/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/h7-10H,1-4,11-13,15-17H2,5-6H3/b8-7-,10-9-
InChIKeyAXHZXGYCOSHMHZ-QRLRYFCNSA-N
XLogP4.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.94
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 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394718) is 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 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 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.
What is the InChIKey of 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is AXHZXGYCOSHMHZ-QRLRYFCNSA-N. The full InChI is InChI=1S/C22H30N2O/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/h7-10H,1-4,11-13,15-17H2,5-6H3/b8-7-,10-9-.
What are the key properties of 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 338.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).