acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane

C35H44O — CID 142932946

About acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane

acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane (PubChem CID 142932946) has the molecular formula C35H44O and a molecular weight of 480.74 g/mol. Its IUPAC name is acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane.

Molecular Properties

• Compound Name: acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane
• PubChem CID: 142932946
• Molecular Formula: C35H44O
• Molecular Weight: 480.74 g/mol
• Exact Mass: 480.34
• IUPAC Name: acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane
• SMILES: C#C.C=C/C=c1/c(Cc2cc(-c3cccc(CC(C)C)c3)ccc2C=C)cccc1=C.CCC.CO
• InChI: InChI=1S/C29H30.C3H8.C2H2.CH4O/c1-6-10-29-22(5)11-8-14-27(29)20-28-19-26(16-15-24(28)7-2)25-13-9-12-23(18-25)17-21(3)4;1-3-2;2*1-2/h6-16,18-19,21H,1-2,5,17,20H2,3-4H3;3H2,1-2H3;1-2H;2H,1H3/b29-10+
• InChIKey: PEVCMNSNKJDKCL-PNKUURRVSA-N
• XLogP: 7.44
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.74
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane?

The IUPAC name of acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane (CID 142932946) is acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane.

What is the SMILES notation for acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane?

The canonical SMILES for acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane is C#C.C=C/C=c1/c(Cc2cc(-c3cccc(CC(C)C)c3)ccc2C=C)cccc1=C.CCC.CO.

What is the InChIKey of acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane?

The InChIKey is PEVCMNSNKJDKCL-PNKUURRVSA-N. The full InChI is InChI=1S/C29H30.C3H8.C2H2.CH4O/c1-6-10-29-22(5)11-8-14-27(29)20-28-19-26(16-15-24(28)7-2)25-13-9-12-23(18-25)17-21(3)4;1-3-2;2*1-2/h6-16,18-19,21H,1-2,5,17,20H2,3-4H3;3H2,1-2H3;1-2H;2H,1H3/b29-10+;;;.

What are the key properties of acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane?

acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane has a molecular weight of 480.74 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-ethenyl-2-[[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methyl]-4-[3-(2-methylpropyl)phenyl]benzene;methanol;propane is sourced from PubChem (CID 142932946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).