3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane

C9H15BO2 — CID 123584756

IUPAC3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane
SMILESCC=C1B(O)OC(C)(C)C1=CC
InChIInChI=1S/C9H15BO2/c1-5-7-8(6-2)10(11)12-9(7,3)4/h5-6,11H,1-4H3
InChIKeyJWCSTFFPZJTUDV-UHFFFAOYSA-N
MW166.03 g/mol
LogP1.71
Rot. Bonds

About 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane

3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane (PubChem CID 123584756) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol. Its IUPAC name is 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane.

Molecular Properties

Compound Name3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane
PubChem CID123584756
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane
SMILESCC=C1B(O)OC(C)(C)C1=CC
InChIInChI=1S/C9H15BO2/c1-5-7-8(6-2)10(11)12-9(7,3)4/h5-6,11H,1-4H3
InChIKeyJWCSTFFPZJTUDV-UHFFFAOYSA-N
XLogP1.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine
CID 58373100
(NZ)-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methylidene]hydroxylamine
CID 86685049
6-fluoro-1-hydroxy-3,3,5-trimethyl-2,1-benzoxaborole
CID 86685095
7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole
CID 142601963
1-hydroxy-3,3-dimethyl-6-propan-2-yl-2,1-benzoxaborole
CID 123167870
6-fluoro-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
CID 86685099
2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid
CID 123164701
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
CID 67359958
ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate
CID 51039584
(2E,3Z)-2-ethylidene-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]pyrrolidine
CID 176558998
(E)-4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
CID 89404619
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693

Frequently Asked Questions

What is the IUPAC name of 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane?
The IUPAC name of 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane (CID 123584756) is 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane.
What is the SMILES notation for 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane?
The canonical SMILES for 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane is CC=C1B(O)OC(C)(C)C1=CC.
What is the InChIKey of 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane?
The InChIKey is JWCSTFFPZJTUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BO2/c1-5-7-8(6-2)10(11)12-9(7,3)4/h5-6,11H,1-4H3.
What are the key properties of 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane?
3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane has a molecular weight of 166.03 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(ethylidene)-2-hydroxy-5,5-dimethyloxaborolane is sourced from PubChem (CID 123584756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).