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

C20H37BO4 — CID 140813864

IUPAC2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCOCC1(COCCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H37BO4/c1-7-13-22-15-20(16-23-14-8-2)11-9-17(10-12-20)21-24-18(3,4)19(5,6)25-21/h9H,7-8,10-16H2,1-6H3
InChIKeyMBCYALRSNUDEAK-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.57
Rot. Bonds9

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

2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140813864) has the molecular formula C20H37BO4 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140813864
Molecular FormulaC20H37BO4
Molecular Weight352.32 g/mol
Exact Mass352.28
IUPAC Name2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCOCC1(COCCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H37BO4/c1-7-13-22-15-20(16-23-14-8-2)11-9-17(10-12-20)21-24-18(3,4)19(5,6)25-21/h9H,7-8,10-16H2,1-6H3
InChIKeyMBCYALRSNUDEAK-UHFFFAOYSA-N
XLogP4.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140813864) is 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCOCC1(COCCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MBCYALRSNUDEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BO4/c1-7-13-22-15-20(16-23-14-8-2)11-9-17(10-12-20)21-24-18(3,4)19(5,6)25-21/h9H,7-8,10-16H2,1-6H3.
What are the key properties of 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.32 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(propoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140813864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).