2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H27BO3 — CID 140959268

IUPAC2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)/C=C(\C)COC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BO3/c1-13(2)11-14(3)12-18-10-8-9-17-19-15(4,5)16(6,7)20-17/h8-9,11H,1,10,12H2,2-7H3/b9-8+,14-11+
InChIKeyGUSRNGWDKQWEFN-HUKVCQRGSA-N
MW278.20 g/mol
LogP3.71
Rot. Bonds6

About 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140959268) has the molecular formula C16H27BO3 and a molecular weight of 278.20 g/mol. Its IUPAC name is 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140959268
Molecular FormulaC16H27BO3
Molecular Weight278.20 g/mol
Exact Mass278.21
IUPAC Name2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(C)/C=C(\C)COC/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BO3/c1-13(2)11-14(3)12-18-10-8-9-17-19-15(4,5)16(6,7)20-17/h8-9,11H,1,10,12H2,2-7H3/b9-8+,14-11+
InChIKeyGUSRNGWDKQWEFN-HUKVCQRGSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-(methoxymethoxy)prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90117460
(E)-N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 67227822
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
CID 10968526
2-(3-bromoprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71332875
2-(2-aminoethoxy)ethanol;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-yn-1-amine;2-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]ethanamine
CID 164985382
[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate
CID 175221498
(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenol
CID 166102136
2-[(E)-5-chloropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11128132
2-[(E)-5-bromopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167722175
2-[(E)-3-cyclopropylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140824914
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
CID 11745556

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140959268) is 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(C)/C=C(\C)COC/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GUSRNGWDKQWEFN-HUKVCQRGSA-N. The full InChI is InChI=1S/C16H27BO3/c1-13(2)11-14(3)12-18-10-8-9-17-19-15(4,5)16(6,7)20-17/h8-9,11H,1,10,12H2,2-7H3/b9-8+,14-11+.
What are the key properties of 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 278.20 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140959268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).