dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate

C20H33BO6 — CID 123641384

IUPACdipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H33BO6/c1-13(2)24-16(22)20(17(23)25-14(3)4)11-9-15(10-12-20)21-26-18(5,6)19(7,8)27-21/h9,13-14H,10-12H2,1-8H3
InChIKeyHCVVTVCVEJDKIL-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.62
Rot. Bonds5

About dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate

dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 123641384) has the molecular formula C20H33BO6 and a molecular weight of 380.29 g/mol. Its IUPAC name is dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
PubChem CID123641384
Molecular FormulaC20H33BO6
Molecular Weight380.29 g/mol
Exact Mass380.24
IUPAC Namedipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H33BO6/c1-13(2)24-16(22)20(17(23)25-14(3)4)11-9-15(10-12-20)21-26-18(5,6)19(7,8)27-21/h9,13-14H,10-12H2,1-8H3
InChIKeyHCVVTVCVEJDKIL-UHFFFAOYSA-N
XLogP3.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate (CID 123641384) is dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is HCVVTVCVEJDKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO6/c1-13(2)24-16(22)20(17(23)25-14(3)4)11-9-15(10-12-20)21-26-18(5,6)19(7,8)27-21/h9,13-14H,10-12H2,1-8H3.
What are the key properties of dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate?
dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 380.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 123641384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).