(E)-2-(methylboranylidenemethyl)but-2-enoic acid

C6H9BO2 — CID 145178417

IUPAC(E)-2-(methylboranylidenemethyl)but-2-enoic acid
SMILESC/B=C/C(=C\C)C(=O)O
InChIInChI=1S/C6H9BO2/c1-3-5(4-7-2)6(8)9/h3-4H,1-2H3,(H,8,9)/b5-3+
InChIKeyGVGNXXSKKNBHPZ-HWKANZROSA-N
MW123.95 g/mol
LogP0.57
Rot. Bonds2

About (E)-2-(methylboranylidenemethyl)but-2-enoic acid

(E)-2-(methylboranylidenemethyl)but-2-enoic acid (PubChem CID 145178417) has the molecular formula C6H9BO2 and a molecular weight of 123.95 g/mol. Its IUPAC name is (E)-2-(methylboranylidenemethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(methylboranylidenemethyl)but-2-enoic acid
PubChem CID145178417
Molecular FormulaC6H9BO2
Molecular Weight123.95 g/mol
Exact Mass124.07
IUPAC Name(E)-2-(methylboranylidenemethyl)but-2-enoic acid
SMILESC/B=C/C(=C\C)C(=O)O
InChIInChI=1S/C6H9BO2/c1-3-5(4-7-2)6(8)9/h3-4H,1-2H3,(H,8,9)/b5-3+
InChIKeyGVGNXXSKKNBHPZ-HWKANZROSA-N
XLogP0.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.95
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
2-ethylidenepropanedioic acid
CID 15930801
2-prop-1-enylbut-2-enedioic acid
CID 57025345
(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid
CID 145434426
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
2-ethylidene-5,6,6-trimethylhept-3-enoic acid
CID 90759385
but-2-en-2-ol;urea
CID 173334764
(E)-2-bromobut-2-enoic acid
CID 5383581
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;silane
CID 173038853

Frequently Asked Questions

What is the IUPAC name of (E)-2-(methylboranylidenemethyl)but-2-enoic acid?
The IUPAC name of (E)-2-(methylboranylidenemethyl)but-2-enoic acid (CID 145178417) is (E)-2-(methylboranylidenemethyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(methylboranylidenemethyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(methylboranylidenemethyl)but-2-enoic acid is C/B=C/C(=C\C)C(=O)O.
What is the InChIKey of (E)-2-(methylboranylidenemethyl)but-2-enoic acid?
The InChIKey is GVGNXXSKKNBHPZ-HWKANZROSA-N. The full InChI is InChI=1S/C6H9BO2/c1-3-5(4-7-2)6(8)9/h3-4H,1-2H3,(H,8,9)/b5-3+.
What are the key properties of (E)-2-(methylboranylidenemethyl)but-2-enoic acid?
(E)-2-(methylboranylidenemethyl)but-2-enoic acid has a molecular weight of 123.95 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methylboranylidenemethyl)but-2-enoic acid is sourced from PubChem (CID 145178417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).