2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H31BO2 — CID 163864627

IUPAC2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C=C/C1=CC(CC)C(B2OC(C)(C)C(C)(C)O2)C(CC)=C1
InChIInChI=1S/C19H31BO2/c1-8-11-14-12-15(9-2)17(16(10-3)13-14)20-21-18(4,5)19(6,7)22-20/h8,11-13,15,17H,9-10H2,1-7H3/b11-8+
InChIKeyPFPDADUJIUFDJV-DHZHZOJOSA-N
MW302.27 g/mol
LogP5.33
Rot. Bonds4

About 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163864627) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163864627
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Name2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C=C/C1=CC(CC)C(B2OC(C)(C)C(C)(C)O2)C(CC)=C1
InChIInChI=1S/C19H31BO2/c1-8-11-14-12-15(9-2)17(16(10-3)13-14)20-21-18(4,5)19(6,7)22-20/h8,11-13,15,17H,9-10H2,1-7H3/b11-8+
InChIKeyPFPDADUJIUFDJV-DHZHZOJOSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163864627) is 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C=C/C1=CC(CC)C(B2OC(C)(C)C(C)(C)O2)C(CC)=C1.
What is the InChIKey of 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PFPDADUJIUFDJV-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H31BO2/c1-8-11-14-12-15(9-2)17(16(10-3)13-14)20-21-18(4,5)19(6,7)22-20/h8,11-13,15,17H,9-10H2,1-7H3/b11-8+.
What are the key properties of 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.27 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-4-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163864627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).