acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene

C20H30 — CID 142246043

IUPACacetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene
SMILESC#C.C/C=C(C)\C=C/CCC1=CC=CC(C)C=C1.CC
InChIInChI=1S/C16H22.C2H6.C2H2/c1-4-14(2)8-5-6-10-16-11-7-9-15(3)12-13-16;2*1-2/h4-5,7-9,11-13,15H,6,10H2,1-3H3;1-2H3;1-2H/b8-5-,14-4-;;
InChIKeyAOHUSDKVCQPFDF-WYYVUSPRSA-N
MW270.46 g/mol
LogP6.25
Rot. Bonds4

About acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene

acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene (PubChem CID 142246043) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameacetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene
PubChem CID142246043
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Nameacetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene
SMILESC#C.C/C=C(C)\C=C/CCC1=CC=CC(C)C=C1.CC
InChIInChI=1S/C16H22.C2H6.C2H2/c1-4-14(2)8-5-6-10-16-11-7-9-15(3)12-13-16;2*1-2/h4-5,7-9,11-13,15H,6,10H2,1-3H3;1-2H3;1-2H/b8-5-,14-4-;;
InChIKeyAOHUSDKVCQPFDF-WYYVUSPRSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene?
The IUPAC name of acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene (CID 142246043) is acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene?
The canonical SMILES for acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene is C#C.C/C=C(C)\C=C/CCC1=CC=CC(C)C=C1.CC.
What is the InChIKey of acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene?
The InChIKey is AOHUSDKVCQPFDF-WYYVUSPRSA-N. The full InChI is InChI=1S/C16H22.C2H6.C2H2/c1-4-14(2)8-5-6-10-16-11-7-9-15(3)12-13-16;2*1-2/h4-5,7-9,11-13,15H,6,10H2,1-3H3;1-2H3;1-2H/b8-5-,14-4-;;.
What are the key properties of acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene?
acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene has a molecular weight of 270.46 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 142246043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).