2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane

C8H18BO3- — CID 172880324

IUPAC2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane
SMILESCO[B-]1(C)OC(C)(C)C(C)(C)O1
InChIInChI=1S/C8H18BO3/c1-7(2)8(3,4)12-9(5,10-6)11-7/h1-6H3/q-1
InChIKeyMHNFWQRSDWXICM-UHFFFAOYSA-N
MW173.04 g/mol
LogP1.81
Rot. Bonds1

About 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane

2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane (PubChem CID 172880324) has the molecular formula C8H18BO3- and a molecular weight of 173.04 g/mol. Its IUPAC name is 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane.

Molecular Properties

Compound Name2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane
PubChem CID172880324
Molecular FormulaC8H18BO3-
Molecular Weight173.04 g/mol
Exact Mass173.14
IUPAC Name2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane
SMILESCO[B-]1(C)OC(C)(C)C(C)(C)O1
InChIInChI=1S/C8H18BO3/c1-7(2)8(3,4)12-9(5,10-6)11-7/h1-6H3/q-1
InChIKeyMHNFWQRSDWXICM-UHFFFAOYSA-N
XLogP1.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.04
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane?
The IUPAC name of 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane (CID 172880324) is 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane.
What is the SMILES notation for 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane?
The canonical SMILES for 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane is CO[B-]1(C)OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane?
The InChIKey is MHNFWQRSDWXICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BO3/c1-7(2)8(3,4)12-9(5,10-6)11-7/h1-6H3/q-1.
What are the key properties of 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane?
2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane has a molecular weight of 173.04 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,4,4,5,5-pentamethyl-1,3-dioxa-2-boranuidacyclopentane is sourced from PubChem (CID 172880324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).