ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene

C27H34 — CID 143203781

IUPACethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene
SMILESC/C=C\C=C(/C=C\C)C(=C\c1ccc(C)cc1)\C1=CC=CC(C)C=C1.CC
InChIInChI=1S/C25H28.C2H6/c1-5-7-11-23(9-6-2)25(19-22-16-13-21(4)14-17-22)24-12-8-10-20(3)15-18-24;1-2/h5-20H,1-4H3;1-2H3/b7-5-,9-6-,23-11+,25-19-;
InChIKeyWXQPSTYLHWUTJW-SEONTIGASA-N
MW358.57 g/mol
LogP8.17
Rot. Bonds5

About ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene

ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene (PubChem CID 143203781) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene
PubChem CID143203781
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Nameethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene
SMILESC/C=C\C=C(/C=C\C)C(=C\c1ccc(C)cc1)\C1=CC=CC(C)C=C1.CC
InChIInChI=1S/C25H28.C2H6/c1-5-7-11-23(9-6-2)25(19-22-16-13-21(4)14-17-22)24-12-8-10-20(3)15-18-24;1-2/h5-20H,1-4H3;1-2H3/b7-5-,9-6-,23-11+,25-19-;
InChIKeyWXQPSTYLHWUTJW-SEONTIGASA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene?
The IUPAC name of ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene (CID 143203781) is ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene is C/C=C\C=C(/C=C\C)C(=C\c1ccc(C)cc1)\C1=CC=CC(C)C=C1.CC.
What is the InChIKey of ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene?
The InChIKey is WXQPSTYLHWUTJW-SEONTIGASA-N. The full InChI is InChI=1S/C25H28.C2H6/c1-5-7-11-23(9-6-2)25(19-22-16-13-21(4)14-17-22)24-12-8-10-20(3)15-18-24;1-2/h5-20H,1-4H3;1-2H3/b7-5-,9-6-,23-11+,25-19-;.
What are the key properties of ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene?
ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene has a molecular weight of 358.57 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-3-[(1Z,3E,5Z)-1-(4-methylphenyl)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143203781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).