2-methylpent-2-enoic acid

C6H10O2 — CID 18458

IUPAC2-methylpent-2-enoic acid
SMILESCCC=C(C)C(=O)O
InChIInChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyJJYWRQLLQAKNAD-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.43
Rot. Bonds2

About 2-methylpent-2-enoic acid

2-methylpent-2-enoic acid (PubChem CID 18458) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-methylpent-2-enoic acid
PubChem CID18458
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-methylpent-2-enoic acid
SMILESCCC=C(C)C(=O)O
InChIInChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyJJYWRQLLQAKNAD-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-enoic acid?
The IUPAC name of 2-methylpent-2-enoic acid (CID 18458) is 2-methylpent-2-enoic acid.
What is the SMILES notation for 2-methylpent-2-enoic acid?
The canonical SMILES for 2-methylpent-2-enoic acid is CCC=C(C)C(=O)O.
What is the InChIKey of 2-methylpent-2-enoic acid?
The InChIKey is JJYWRQLLQAKNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of 2-methylpent-2-enoic acid?
2-methylpent-2-enoic acid has a molecular weight of 114.14 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enoic acid is sourced from PubChem (CID 18458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).