4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene

C23H30O — CID 142211796

IUPAC4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene
SMILESC#CC(/C=C\C(=C/C)OC1=CC=C(C)C=CC1)C1CCC(C)CC1
InChIInChI=1S/C23H30O/c1-5-20(21-13-10-19(4)11-14-21)15-17-22(6-2)24-23-9-7-8-18(3)12-16-23/h1,6-8,12,15-17,19-21H,9-11,13-14H2,2-4H3/b17-15-,22-6+
InChIKeyLYRLOCYTTKTBHF-XREGFPRMSA-N
MW322.49 g/mol
LogP6.33
Rot. Bonds5

About 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene

4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene (PubChem CID 142211796) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene
PubChem CID142211796
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Name4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene
SMILESC#CC(/C=C\C(=C/C)OC1=CC=C(C)C=CC1)C1CCC(C)CC1
InChIInChI=1S/C23H30O/c1-5-20(21-13-10-19(4)11-14-21)15-17-22(6-2)24-23-9-7-8-18(3)12-16-23/h1,6-8,12,15-17,19-21H,9-11,13-14H2,2-4H3/b17-15-,22-6+
InChIKeyLYRLOCYTTKTBHF-XREGFPRMSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene?
The IUPAC name of 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene (CID 142211796) is 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene.
What is the SMILES notation for 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene?
The canonical SMILES for 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene is C#CC(/C=C\C(=C/C)OC1=CC=C(C)C=CC1)C1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene?
The InChIKey is LYRLOCYTTKTBHF-XREGFPRMSA-N. The full InChI is InChI=1S/C23H30O/c1-5-20(21-13-10-19(4)11-14-21)15-17-22(6-2)24-23-9-7-8-18(3)12-16-23/h1,6-8,12,15-17,19-21H,9-11,13-14H2,2-4H3/b17-15-,22-6+.
What are the key properties of 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene?
4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene has a molecular weight of 322.49 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2E,4Z)-6-(4-methylcyclohexyl)octa-2,4-dien-7-yn-3-yl]oxycyclohepta-1,3,5-triene is sourced from PubChem (CID 142211796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).