2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H31BO2 — CID 123982992

About 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123982992) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 123982992
• Molecular Formula: C19H31BO2
• Molecular Weight: 302.27 g/mol
• Exact Mass: 302.24
• IUPAC Name: 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=C(B1OC(C)(C)C(C)(C)O1)C(C=CC(=C)C(C)(C)C)=CC
• InChI: InChI=1S/C19H31BO2/c1-11-16(13-12-14(2)17(4,5)6)15(3)20-21-18(7,8)19(9,10)22-20/h11-13H,2-3H2,1,4-10H3
• InChIKey: BYFZLVWTAGVNNC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.27
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123982992) is 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)C(C=CC(=C)C(C)(C)C)=CC.

What is the InChIKey of 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is BYFZLVWTAGVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BO2/c1-11-16(13-12-14(2)17(4,5)6)15(3)20-21-18(7,8)19(9,10)22-20/h11-13H,2-3H2,1,4-10H3.

What are the key properties of 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.27 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123982992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).