3-ethenyl-3-methylpent-4-enoic acid

C8H12O2 — CID 55303083

IUPAC3-ethenyl-3-methylpent-4-enoic acid
SMILESC=CC(C)(C=C)CC(=O)O
InChIInChI=1S/C8H12O2/c1-4-8(3,5-2)6-7(9)10/h4-5H,1-2,6H2,3H3,(H,9,10)
InChIKeyDFIJWUSZDHIAAI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.84
Rot. Bonds4

About 3-ethenyl-3-methylpent-4-enoic acid

3-ethenyl-3-methylpent-4-enoic acid (PubChem CID 55303083) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-ethenyl-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name3-ethenyl-3-methylpent-4-enoic acid
PubChem CID55303083
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-ethenyl-3-methylpent-4-enoic acid
SMILESC=CC(C)(C=C)CC(=O)O
InChIInChI=1S/C8H12O2/c1-4-8(3,5-2)6-7(9)10/h4-5H,1-2,6H2,3H3,(H,9,10)
InChIKeyDFIJWUSZDHIAAI-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.84
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 3-ethenyl-3-methylpent-4-enoic acid?
The IUPAC name of 3-ethenyl-3-methylpent-4-enoic acid (CID 55303083) is 3-ethenyl-3-methylpent-4-enoic acid.
What is the SMILES notation for 3-ethenyl-3-methylpent-4-enoic acid?
The canonical SMILES for 3-ethenyl-3-methylpent-4-enoic acid is C=CC(C)(C=C)CC(=O)O.
What is the InChIKey of 3-ethenyl-3-methylpent-4-enoic acid?
The InChIKey is DFIJWUSZDHIAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-8(3,5-2)6-7(9)10/h4-5H,1-2,6H2,3H3,(H,9,10).
What are the key properties of 3-ethenyl-3-methylpent-4-enoic acid?
3-ethenyl-3-methylpent-4-enoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-methylpent-4-enoic acid is sourced from PubChem (CID 55303083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).