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

C22H41BO6 — CID 140813880

IUPAC2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCCOCC1(COCCOCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C22H41BO6/c1-7-24-13-15-26-17-22(18-27-16-14-25-8-2)11-9-19(10-12-22)23-28-20(3,4)21(5,6)29-23/h9H,7-8,10-18H2,1-6H3
InChIKeyDNVHCJHKRVZNHT-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.82
Rot. Bonds13

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

2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140813880) has the molecular formula C22H41BO6 and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140813880
Molecular FormulaC22H41BO6
Molecular Weight412.38 g/mol
Exact Mass412.30
IUPAC Name2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCCOCC1(COCCOCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C22H41BO6/c1-7-24-13-15-26-17-22(18-27-16-14-25-8-2)11-9-19(10-12-22)23-28-20(3,4)21(5,6)29-23/h9H,7-8,10-18H2,1-6H3
InChIKeyDNVHCJHKRVZNHT-UHFFFAOYSA-N
XLogP3.82
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140813880) is 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCCOCC1(COCCOCC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DNVHCJHKRVZNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BO6/c1-7-24-13-15-26-17-22(18-27-16-14-25-8-2)11-9-19(10-12-22)23-28-20(3,4)21(5,6)29-23/h9H,7-8,10-18H2,1-6H3.
What are the key properties of 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 412.38 g/mol, XLogP of 3.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(2-ethoxyethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140813880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).