2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H21BO2 — CID 174012224

IUPAC2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C(B1OC(C)(C)C(C)(C)O1)=C1/C=CC=CC1
InChIInChI=1S/C14H21BO2/c1-11(12-9-7-6-8-10-12)15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3/b12-11+
InChIKeySKRJWHWEVCPCFK-VAWYXSNFSA-N
MW232.13 g/mol
LogP3.45
Rot. Bonds1

About 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174012224) has the molecular formula C14H21BO2 and a molecular weight of 232.13 g/mol. Its IUPAC name is 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174012224
Molecular FormulaC14H21BO2
Molecular Weight232.13 g/mol
Exact Mass232.16
IUPAC Name2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC/C(B1OC(C)(C)C(C)(C)O1)=C1/C=CC=CC1
InChIInChI=1S/C14H21BO2/c1-11(12-9-7-6-8-10-12)15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3/b12-11+
InChIKeySKRJWHWEVCPCFK-VAWYXSNFSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 53.45
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-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174012224) is 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C/C(B1OC(C)(C)C(C)(C)O1)=C1/C=CC=CC1.
What is the InChIKey of 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SKRJWHWEVCPCFK-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H21BO2/c1-11(12-9-7-6-8-10-12)15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3/b12-11+.
What are the key properties of 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 232.13 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174012224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).