ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine

C21H33NO — CID 142350882

IUPACethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine
SMILESCC.CC.[H]/N=C/C(C)=C/C(=C\C(=C(C)C)c1ccccc1)OC
InChIInChI=1S/C17H21NO.2C2H6/c1-13(2)17(15-8-6-5-7-9-15)11-16(19-4)10-14(3)12-18;2*1-2/h5-12,18H,1-4H3;2*1-2H3/b14-10+,16-11+,18-12+;;
InChIKeyNJZGAQWSBHLWCM-ZNAUUGHXSA-N
MW315.50 g/mol
LogP6.66
Rot. Bonds5

About ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine

ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine (PubChem CID 142350882) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine.

Molecular Properties

Compound Nameethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine
PubChem CID142350882
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Nameethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine
SMILESCC.CC.[H]/N=C/C(C)=C/C(=C\C(=C(C)C)c1ccccc1)OC
InChIInChI=1S/C17H21NO.2C2H6/c1-13(2)17(15-8-6-5-7-9-15)11-16(19-4)10-14(3)12-18;2*1-2/h5-12,18H,1-4H3;2*1-2H3/b14-10+,16-11+,18-12+;;
InChIKeyNJZGAQWSBHLWCM-ZNAUUGHXSA-N
XLogP6.66
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 56.66
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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Related Compounds

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ethane;(Z)-3-phenylbut-2-en-1-imine
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ethane;1-phenylethanimine
CID 91121262
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(3Z)-5-methanimidoyl-3-phenylhexa-1,3,5-trien-2-ol
CID 170270040
2-imino-N-(2-methoxyphenyl)acetamide
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(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
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CID 178137992
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CID 91379738
methyl (E)-3-phenylbut-2-enoate
CID 5354835

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine?
The IUPAC name of ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine (CID 142350882) is ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine.
What is the SMILES notation for ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine?
The canonical SMILES for ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine is CC.CC.[H]/N=C/C(C)=C/C(=C\C(=C(C)C)c1ccccc1)OC.
What is the InChIKey of ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine?
The InChIKey is NJZGAQWSBHLWCM-ZNAUUGHXSA-N. The full InChI is InChI=1S/C17H21NO.2C2H6/c1-13(2)17(15-8-6-5-7-9-15)11-16(19-4)10-14(3)12-18;2*1-2/h5-12,18H,1-4H3;2*1-2H3/b14-10+,16-11+,18-12+;;.
What are the key properties of ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine?
ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine has a molecular weight of 315.50 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-4-methoxy-2,7-dimethyl-6-phenylocta-2,4,6-trien-1-imine is sourced from PubChem (CID 142350882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).