2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid

C8H11BO4 — CID 123737346

IUPAC2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid
SMILESC=C1C(=CC)B(O)OC1CC(=O)O
InChIInChI=1S/C8H11BO4/c1-3-6-5(2)7(4-8(10)11)13-9(6)12/h3,7,12H,2,4H2,1H3,(H,10,11)
InChIKeyFBGSSCNFHIFNMK-UHFFFAOYSA-N
MW181.98 g/mol
LogP0.38
Rot. Bonds2

About 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid

2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid (PubChem CID 123737346) has the molecular formula C8H11BO4 and a molecular weight of 181.98 g/mol. Its IUPAC name is 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid
PubChem CID123737346
Molecular FormulaC8H11BO4
Molecular Weight181.98 g/mol
Exact Mass182.08
IUPAC Name2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid
SMILESC=C1C(=CC)B(O)OC1CC(=O)O
InChIInChI=1S/C8H11BO4/c1-3-6-5(2)7(4-8(10)11)13-9(6)12/h3,7,12H,2,4H2,1H3,(H,10,11)
InChIKeyFBGSSCNFHIFNMK-UHFFFAOYSA-N
XLogP0.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 50.38
H-Bond Donors ≤ 52
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-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid?
The IUPAC name of 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid (CID 123737346) is 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid.
What is the SMILES notation for 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid?
The canonical SMILES for 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid is C=C1C(=CC)B(O)OC1CC(=O)O.
What is the InChIKey of 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid?
The InChIKey is FBGSSCNFHIFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO4/c1-3-6-5(2)7(4-8(10)11)13-9(6)12/h3,7,12H,2,4H2,1H3,(H,10,11).
What are the key properties of 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid?
2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid has a molecular weight of 181.98 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylidene-2-hydroxy-4-methylideneoxaborolan-5-yl)acetic acid is sourced from PubChem (CID 123737346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).