2,3-dimethylbut-3-enoic acid

C6H10O2 — CID 11018832

IUPAC2,3-dimethylbut-3-enoic acid
SMILESC=C(C)C(C)C(=O)O
InChIInChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h5H,1H2,2-3H3,(H,7,8)
InChIKeyDWSGWSOLRBKJSR-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.28
Rot. Bonds2

About 2,3-dimethylbut-3-enoic acid

2,3-dimethylbut-3-enoic acid (PubChem CID 11018832) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2,3-dimethylbut-3-enoic acid.

Molecular Properties

Compound Name2,3-dimethylbut-3-enoic acid
PubChem CID11018832
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2,3-dimethylbut-3-enoic acid
SMILESC=C(C)C(C)C(=O)O
InChIInChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h5H,1H2,2-3H3,(H,7,8)
InChIKeyDWSGWSOLRBKJSR-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-3-enoic acid?
The IUPAC name of 2,3-dimethylbut-3-enoic acid (CID 11018832) is 2,3-dimethylbut-3-enoic acid.
What is the SMILES notation for 2,3-dimethylbut-3-enoic acid?
The canonical SMILES for 2,3-dimethylbut-3-enoic acid is C=C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethylbut-3-enoic acid?
The InChIKey is DWSGWSOLRBKJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h5H,1H2,2-3H3,(H,7,8).
What are the key properties of 2,3-dimethylbut-3-enoic acid?
2,3-dimethylbut-3-enoic acid has a molecular weight of 114.14 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-3-enoic acid is sourced from PubChem (CID 11018832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).