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

C21H37BO5 — CID 140813886

IUPAC2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCC1(COCC2CCOCC2)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C21H37BO5/c1-19(2)20(3,4)27-22(26-19)18-6-10-21(11-7-18,15-23-5)16-25-14-17-8-12-24-13-9-17/h6,17H,7-16H2,1-5H3
InChIKeyLXFXRXVHVOYYJZ-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.80
Rot. Bonds7

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

2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140813886) has the molecular formula C21H37BO5 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140813886
Molecular FormulaC21H37BO5
Molecular Weight380.33 g/mol
Exact Mass380.27
IUPAC Name2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCC1(COCC2CCOCC2)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C21H37BO5/c1-19(2)20(3,4)27-22(26-19)18-6-10-21(11-7-18,15-23-5)16-25-14-17-8-12-24-13-9-17/h6,17H,7-16H2,1-5H3
InChIKeyLXFXRXVHVOYYJZ-UHFFFAOYSA-N
XLogP3.80
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140813886) is 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCC1(COCC2CCOCC2)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LXFXRXVHVOYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BO5/c1-19(2)20(3,4)27-22(26-19)18-6-10-21(11-7-18,15-23-5)16-25-14-17-8-12-24-13-9-17/h6,17H,7-16H2,1-5H3.
What are the key properties of 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 380.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)-4-(oxan-4-ylmethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140813886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).