2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene

C33H38 — CID 91259786

IUPAC2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene
SMILESC=CCCCC1(C)C=C(C#CC)C=CC(C#CC2=CC(C)(CCCC)C=C(C#CC)C=C2)=C1
InChIInChI=1S/C33H38/c1-7-11-13-23-33(6)25-29(15-10-4)17-19-31(27-33)21-20-30-18-16-28(14-9-3)24-32(5,26-30)22-12-8-2/h7,16-19,24-27H,1,8,11-13,22-23H2,2-6H3
InChIKeyNOGCDFMNPUKJSL-UHFFFAOYSA-N
MW434.67 g/mol
LogP8.44
Rot. Bonds7

About 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene

2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene (PubChem CID 91259786) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene
PubChem CID91259786
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene
SMILESC=CCCCC1(C)C=C(C#CC)C=CC(C#CC2=CC(C)(CCCC)C=C(C#CC)C=C2)=C1
InChIInChI=1S/C33H38/c1-7-11-13-23-33(6)25-29(15-10-4)17-19-31(27-33)21-20-30-18-16-28(14-9-3)24-32(5,26-30)22-12-8-2/h7,16-19,24-27H,1,8,11-13,22-23H2,2-6H3
InChIKeyNOGCDFMNPUKJSL-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene (CID 91259786) is 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene is C=CCCCC1(C)C=C(C#CC)C=CC(C#CC2=CC(C)(CCCC)C=C(C#CC)C=C2)=C1.
What is the InChIKey of 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
The InChIKey is NOGCDFMNPUKJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38/c1-7-11-13-23-33(6)25-29(15-10-4)17-19-31(27-33)21-20-30-18-16-28(14-9-3)24-32(5,26-30)22-12-8-2/h7,16-19,24-27H,1,8,11-13,22-23H2,2-6H3.
What are the key properties of 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene?
2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene has a molecular weight of 434.67 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butyl-3-methyl-5-prop-1-ynylcyclohepta-1,4,6-trien-1-yl)ethynyl]-7-methyl-7-pent-4-enyl-5-prop-1-ynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91259786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).