buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane

C24H38 — CID 143402322

About buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane

buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane (PubChem CID 143402322) has the molecular formula C24H38 and a molecular weight of 326.57 g/mol. Its IUPAC name is buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane.

Molecular Properties

• Compound Name: buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
• PubChem CID: 143402322
• Molecular Formula: C24H38
• Molecular Weight: 326.57 g/mol
• Exact Mass: 326.30
• IUPAC Name: buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
• SMILES: C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@@H]1C3.C=CC=C
• InChI: InChI=1S/C20H32.C4H6/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20;1-3-4-2/h15-17H,1,5-13H2,2-4H3;3-4H,1-2H2/t15-,16?,17?,19-,20-;/m1./s1
• InChIKey: LGMQIRYFJFVKRX-PIZVPHRQSA-N
• XLogP: 7.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.57
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?

The IUPAC name of buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane (CID 143402322) is buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane.

What is the SMILES notation for buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?

The canonical SMILES for buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane is C=C1C[C@@]23CCC4C(C)(C)CCC[C@@]4(C)C2CC[C@@H]1C3.C=CC=C.

What is the InChIKey of buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?

The InChIKey is LGMQIRYFJFVKRX-PIZVPHRQSA-N. The full InChI is InChI=1S/C20H32.C4H6/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20;1-3-4-2/h15-17H,1,5-13H2,2-4H3;3-4H,1-2H2/t15-,16?,17?,19-,20-;/m1./s1.

What are the key properties of buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane?

buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane has a molecular weight of 326.57 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane is sourced from PubChem (CID 143402322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).