(2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane

C21H29N — CID 144876386

IUPAC(2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane
SMILESCC.[H]/N=C(C(\C)=C/CC(=C/C=C)/C(C)=C\C)/c1ccccc1
InChIInChI=1S/C19H23N.C2H6/c1-5-10-17(15(3)6-2)14-13-16(4)19(20)18-11-8-7-9-12-18;1-2/h5-13,20H,1,14H2,2-4H3;1-2H3/b15-6-,16-13-,17-10-,20-19+;
InChIKeyWJTWMRAGIHJYPI-VWMJUFLKSA-N
MW295.47 g/mol
LogP6.50
Rot. Bonds6

About (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane

(2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane (PubChem CID 144876386) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane.

Molecular Properties

Compound Name(2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane
PubChem CID144876386
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name(2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane
SMILESCC.[H]/N=C(C(\C)=C/CC(=C/C=C)/C(C)=C\C)/c1ccccc1
InChIInChI=1S/C19H23N.C2H6/c1-5-10-17(15(3)6-2)14-13-16(4)19(20)18-11-8-7-9-12-18;1-2/h5-13,20H,1,14H2,2-4H3;1-2H3/b15-6-,16-13-,17-10-,20-19+;
InChIKeyWJTWMRAGIHJYPI-VWMJUFLKSA-N
XLogP6.50
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane?
The IUPAC name of (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane (CID 144876386) is (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane.
What is the SMILES notation for (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane?
The canonical SMILES for (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane is CC.[H]/N=C(C(\C)=C/CC(=C/C=C)/C(C)=C\C)/c1ccccc1.
What is the InChIKey of (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane?
The InChIKey is WJTWMRAGIHJYPI-VWMJUFLKSA-N. The full InChI is InChI=1S/C19H23N.C2H6/c1-5-10-17(15(3)6-2)14-13-16(4)19(20)18-11-8-7-9-12-18;1-2/h5-13,20H,1,14H2,2-4H3;1-2H3/b15-6-,16-13-,17-10-,20-19+;.
What are the key properties of (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane?
(2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane has a molecular weight of 295.47 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-5-[(Z)-but-2-en-2-yl]-2-methyl-1-phenylocta-2,5,7-trien-1-imine;ethane is sourced from PubChem (CID 144876386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).