2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene

C27H34 — CID 143472595

IUPAC2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene
SMILESC=C/C=C\C(=C/CC)C(C1=CCC=C(C)C=C1)C(C)c1cc(C)cc(C)c1
InChIInChI=1S/C27H34/c1-7-9-13-24(11-8-2)27(25-14-10-12-20(3)15-16-25)23(6)26-18-21(4)17-22(5)19-26/h7,9,11-19,23,27H,1,8,10H2,2-6H3/b13-9-,24-11+
InChIKeyNRMCBIGPZBPOTJ-YIVITMFKSA-N
MW358.57 g/mol
LogP7.93
Rot. Bonds7

About 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene

2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene (PubChem CID 143472595) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene
PubChem CID143472595
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene
SMILESC=C/C=C\C(=C/CC)C(C1=CCC=C(C)C=C1)C(C)c1cc(C)cc(C)c1
InChIInChI=1S/C27H34/c1-7-9-13-24(11-8-2)27(25-14-10-12-20(3)15-16-25)23(6)26-18-21(4)17-22(5)19-26/h7,9,11-19,23,27H,1,8,10H2,2-6H3/b13-9-,24-11+
InChIKeyNRMCBIGPZBPOTJ-YIVITMFKSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene (CID 143472595) is 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene is C=C/C=C\C(=C/CC)C(C1=CCC=C(C)C=C1)C(C)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
The InChIKey is NRMCBIGPZBPOTJ-YIVITMFKSA-N. The full InChI is InChI=1S/C27H34/c1-7-9-13-24(11-8-2)27(25-14-10-12-20(3)15-16-25)23(6)26-18-21(4)17-22(5)19-26/h7,9,11-19,23,27H,1,8,10H2,2-6H3/b13-9-,24-11+.
What are the key properties of 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene has a molecular weight of 358.57 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5Z)-2-(3,5-dimethylphenyl)-4-propylideneocta-5,7-dien-3-yl]-5-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143472595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).