2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H21BO3 — CID 134895348

IUPAC2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C(/OCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO3/c1-7-9-10(14-8-2)13-15-11(3,4)12(5,6)16-13/h7,9H,1,8H2,2-6H3/b10-9+
InChIKeyZFTLNVCTOBGTKQ-MDZDMXLPSA-N
MW224.11 g/mol
LogP2.72
Rot. Bonds4

About 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134895348) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol. Its IUPAC name is 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134895348
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Name2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C(/OCC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO3/c1-7-9-10(14-8-2)13-15-11(3,4)12(5,6)16-13/h7,9H,1,8H2,2-6H3/b10-9+
InChIKeyZFTLNVCTOBGTKQ-MDZDMXLPSA-N
XLogP2.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11184301
ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
CID 132517396
1,1-diethoxybuta-1,3-diene
CID 19609197
ethyl (Z)-3-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 155820851
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate
CID 155745743
ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
CID 134903901
2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132517398
bromo-[(2E)-2-ethoxypenta-2,4-dienylidene]thallane
CID 163658873
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134895348) is 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C/C=C(/OCC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZFTLNVCTOBGTKQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H21BO3/c1-7-9-10(14-8-2)13-15-11(3,4)12(5,6)16-13/h7,9H,1,8H2,2-6H3/b10-9+.
What are the key properties of 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 224.11 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134895348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).