3-ethyl-2-methylpent-2-enoic acid

C8H14O2 — CID 15082504

IUPAC3-ethyl-2-methylpent-2-enoic acid
SMILESCCC(CC)=C(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-4-7(5-2)6(3)8(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKeyIATSNLRWFOLGKU-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.21
Rot. Bonds3

About 3-ethyl-2-methylpent-2-enoic acid

3-ethyl-2-methylpent-2-enoic acid (PubChem CID 15082504) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-ethyl-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-methylpent-2-enoic acid
PubChem CID15082504
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-ethyl-2-methylpent-2-enoic acid
SMILESCCC(CC)=C(C)C(=O)O
InChIInChI=1S/C8H14O2/c1-4-7(5-2)6(3)8(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKeyIATSNLRWFOLGKU-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.21
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 3-ethyl-2-methylpent-2-enoic acid?
The IUPAC name of 3-ethyl-2-methylpent-2-enoic acid (CID 15082504) is 3-ethyl-2-methylpent-2-enoic acid.
What is the SMILES notation for 3-ethyl-2-methylpent-2-enoic acid?
The canonical SMILES for 3-ethyl-2-methylpent-2-enoic acid is CCC(CC)=C(C)C(=O)O.
What is the InChIKey of 3-ethyl-2-methylpent-2-enoic acid?
The InChIKey is IATSNLRWFOLGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(5-2)6(3)8(9)10/h4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-ethyl-2-methylpent-2-enoic acid?
3-ethyl-2-methylpent-2-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylpent-2-enoic acid is sourced from PubChem (CID 15082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).