(2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine

C17H21NO — CID 145387085

IUPAC(2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine
SMILES[H]/N=C/C=C\CC(/C=C\OC)=C\C(=C)C(=C)/C=C\C=C
InChIInChI=1S/C17H21NO/c1-5-6-9-15(2)16(3)14-17(11-13-19-4)10-7-8-12-18/h5-9,11-14,18H,1-3,10H2,4H3/b8-7-,9-6-,13-11-,17-14-,18-12+
InChIKeyOGQGKEWHGNOIKW-OSRCLAPPSA-N
MW255.36 g/mol
LogP4.52
Rot. Bonds9

About (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine

(2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine (PubChem CID 145387085) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine.

Molecular Properties

Compound Name(2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine
PubChem CID145387085
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine
SMILES[H]/N=C/C=C\CC(/C=C\OC)=C\C(=C)C(=C)/C=C\C=C
InChIInChI=1S/C17H21NO/c1-5-6-9-15(2)16(3)14-17(11-13-19-4)10-7-8-12-18/h5-9,11-14,18H,1-3,10H2,4H3/b8-7-,9-6-,13-11-,17-14-,18-12+
InChIKeyOGQGKEWHGNOIKW-OSRCLAPPSA-N
XLogP4.52
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine?
The IUPAC name of (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine (CID 145387085) is (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine.
What is the SMILES notation for (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine?
The canonical SMILES for (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine is [H]/N=C/C=C\CC(/C=C\OC)=C\C(=C)C(=C)/C=C\C=C.
What is the InChIKey of (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine?
The InChIKey is OGQGKEWHGNOIKW-OSRCLAPPSA-N. The full InChI is InChI=1S/C17H21NO/c1-5-6-9-15(2)16(3)14-17(11-13-19-4)10-7-8-12-18/h5-9,11-14,18H,1-3,10H2,4H3/b8-7-,9-6-,13-11-,17-14-,18-12+.
What are the key properties of (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine?
(2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine has a molecular weight of 255.36 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z,9Z)-5-[(Z)-2-methoxyethenyl]-7,8-dimethylidenedodeca-2,5,9,11-tetraen-1-imine is sourced from PubChem (CID 145387085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).