2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H29BO4 — CID 146744078

IUPAC2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCC1(COC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H29BO4/c1-14(2)15(3,4)21-17(20-14)13-7-9-16(10-8-13,11-18-5)12-19-6/h7H,8-12H2,1-6H3
InChIKeyRLQSJAXQNRVCNN-UHFFFAOYSA-N
MW296.22 g/mol
LogP3.01
Rot. Bonds5

About 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 146744078) has the molecular formula C16H29BO4 and a molecular weight of 296.22 g/mol. Its IUPAC name is 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID146744078
Molecular FormulaC16H29BO4
Molecular Weight296.22 g/mol
Exact Mass296.22
IUPAC Name2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCC1(COC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C16H29BO4/c1-14(2)15(3,4)21-17(20-14)13-7-9-16(10-8-13,11-18-5)12-19-6/h7H,8-12H2,1-6H3
InChIKeyRLQSJAXQNRVCNN-UHFFFAOYSA-N
XLogP3.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 146744078) is 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCC1(COC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RLQSJAXQNRVCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BO4/c1-14(2)15(3,4)21-17(20-14)13-7-9-16(10-8-13,11-18-5)12-19-6/h7H,8-12H2,1-6H3.
What are the key properties of 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.22 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 146744078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).