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

C14H25BO3 — CID 11184301

IUPAC2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCO/C(=C/C=C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BO3/c1-8-16-12(10-9-11(2)3)15-17-13(4,5)14(6,7)18-15/h9-10H,8H2,1-7H3/b12-10+
InChIKeyVEQQSZVKZHEOQL-ZRDIBKRKSA-N
MW252.16 g/mol
LogP3.50
Rot. Bonds4

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

2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11184301) has the molecular formula C14H25BO3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11184301
Molecular FormulaC14H25BO3
Molecular Weight252.16 g/mol
Exact Mass252.19
IUPAC Name2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCO/C(=C/C=C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BO3/c1-8-16-12(10-9-11(2)3)15-17-13(4,5)14(6,7)18-15/h9-10H,8H2,1-7H3/b12-10+
InChIKeyVEQQSZVKZHEOQL-ZRDIBKRKSA-N
XLogP3.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.50
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-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134895348
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
CID 132517396
ethyl (Z)-3-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 155820851
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
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
CID 102452475
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
CID 102140931
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11184301) is 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCO/C(=C/C=C(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VEQQSZVKZHEOQL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H25BO3/c1-8-16-12(10-9-11(2)3)15-17-13(4,5)14(6,7)18-15/h9-10H,8H2,1-7H3/b12-10+.
What are the key properties of 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 252.16 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11184301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).