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

C10H15BO4 — CID 123164701

IUPAC2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid
SMILESCC=C1B(O)OC(CC(=O)O)C1=C(C)C
InChIInChI=1S/C10H15BO4/c1-4-7-10(6(2)3)8(5-9(12)13)15-11(7)14/h4,8,14H,5H2,1-3H3,(H,12,13)
InChIKeyGOROPJHWZZSMQS-UHFFFAOYSA-N
MW210.04 g/mol
LogP1.16
Rot. Bonds2

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

2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid (PubChem CID 123164701) has the molecular formula C10H15BO4 and a molecular weight of 210.04 g/mol. Its IUPAC name is 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid
PubChem CID123164701
Molecular FormulaC10H15BO4
Molecular Weight210.04 g/mol
Exact Mass210.11
IUPAC Name2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid
SMILESCC=C1B(O)OC(CC(=O)O)C1=C(C)C
InChIInChI=1S/C10H15BO4/c1-4-7-10(6(2)3)8(5-9(12)13)15-11(7)14/h4,8,14H,5H2,1-3H3,(H,12,13)
InChIKeyGOROPJHWZZSMQS-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 51.16
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-propan-2-ylideneoxaborolan-5-yl)acetic acid?
The IUPAC name of 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid (CID 123164701) is 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid.
What is the SMILES notation for 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid?
The canonical SMILES for 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid is CC=C1B(O)OC(CC(=O)O)C1=C(C)C.
What is the InChIKey of 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid?
The InChIKey is GOROPJHWZZSMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO4/c1-4-7-10(6(2)3)8(5-9(12)13)15-11(7)14/h4,8,14H,5H2,1-3H3,(H,12,13).
What are the key properties of 2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid?
2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid has a molecular weight of 210.04 g/mol, XLogP of 1.16, 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-propan-2-ylideneoxaborolan-5-yl)acetic acid is sourced from PubChem (CID 123164701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).