4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane

C16H25BO2 — CID 11482352

IUPAC4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane
SMILESC=C(C)C1=C(B2OC(C)(C)C(C)(C)O2)CC(C)=CC1
InChIInChI=1S/C16H25BO2/c1-11(2)13-9-8-12(3)10-14(13)17-18-15(4,5)16(6,7)19-17/h8H,1,9-10H2,2-7H3
InChIKeyYPJYOACQQUWBKU-UHFFFAOYSA-N
MW260.19 g/mol
LogP4.23
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane (PubChem CID 11482352) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane
PubChem CID11482352
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane
SMILESC=C(C)C1=C(B2OC(C)(C)C(C)(C)O2)CC(C)=CC1
InChIInChI=1S/C16H25BO2/c1-11(2)13-9-8-12(3)10-14(13)17-18-15(4,5)16(6,7)19-17/h8H,1,9-10H2,2-7H3
InChIKeyYPJYOACQQUWBKU-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane (CID 11482352) is 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane is C=C(C)C1=C(B2OC(C)(C)C(C)(C)O2)CC(C)=CC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?
The InChIKey is YPJYOACQQUWBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2/c1-11(2)13-9-8-12(3)10-14(13)17-18-15(4,5)16(6,7)19-17/h8H,1,9-10H2,2-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,4-dien-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 11482352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).