(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine

C26H39N — CID 155396040

IUPAC(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine
SMILESC=C(/C(CN)=C(C)\C=C/C=C(C)C)c1cccc(C)c1C(C)(C)C(C)(C)C
InChIInChI=1S/C26H39N/c1-18(2)13-11-14-19(3)23(17-27)21(5)22-16-12-15-20(4)24(22)26(9,10)25(6,7)8/h11-16H,5,17,27H2,1-4,6-10H3/b14-11-,23-19-
InChIKeyOMSIMUBWAAQEFD-WOLXQTQRSA-N
MW365.61 g/mol
LogP7.13
Rot. Bonds6

About (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine

(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine (PubChem CID 155396040) has the molecular formula C26H39N and a molecular weight of 365.61 g/mol. Its IUPAC name is (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine
PubChem CID155396040
Molecular FormulaC26H39N
Molecular Weight365.61 g/mol
Exact Mass365.31
IUPAC Name(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine
SMILESC=C(/C(CN)=C(C)\C=C/C=C(C)C)c1cccc(C)c1C(C)(C)C(C)(C)C
InChIInChI=1S/C26H39N/c1-18(2)13-11-14-19(3)23(17-27)21(5)22-16-12-15-20(4)24(22)26(9,10)25(6,7)8/h11-16H,5,17,27H2,1-4,6-10H3/b14-11-,23-19-
InChIKeyOMSIMUBWAAQEFD-WOLXQTQRSA-N
XLogP7.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine (CID 155396040) is (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine is C=C(/C(CN)=C(C)\C=C/C=C(C)C)c1cccc(C)c1C(C)(C)C(C)(C)C.
What is the InChIKey of (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine?
The InChIKey is OMSIMUBWAAQEFD-WOLXQTQRSA-N. The full InChI is InChI=1S/C26H39N/c1-18(2)13-11-14-19(3)23(17-27)21(5)22-16-12-15-20(4)24(22)26(9,10)25(6,7)8/h11-16H,5,17,27H2,1-4,6-10H3/b14-11-,23-19-.
What are the key properties of (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine?
(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine has a molecular weight of 365.61 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine is sourced from PubChem (CID 155396040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).