2-methylidenepent-4-enoic acid

C6H8O2 — CID 11297946

IUPAC2-methylidenepent-4-enoic acid
SMILESC=CCC(=C)C(=O)O
InChIInChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h3H,1-2,4H2,(H,7,8)
InChIKeyCRJSAYNCRPTWST-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.20
Rot. Bonds3

About 2-methylidenepent-4-enoic acid

2-methylidenepent-4-enoic acid (PubChem CID 11297946) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methylidenepent-4-enoic acid.

Molecular Properties

Compound Name2-methylidenepent-4-enoic acid
PubChem CID11297946
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methylidenepent-4-enoic acid
SMILESC=CCC(=C)C(=O)O
InChIInChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h3H,1-2,4H2,(H,7,8)
InChIKeyCRJSAYNCRPTWST-UHFFFAOYSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenepent-4-enoic acid?
The IUPAC name of 2-methylidenepent-4-enoic acid (CID 11297946) is 2-methylidenepent-4-enoic acid.
What is the SMILES notation for 2-methylidenepent-4-enoic acid?
The canonical SMILES for 2-methylidenepent-4-enoic acid is C=CCC(=C)C(=O)O.
What is the InChIKey of 2-methylidenepent-4-enoic acid?
The InChIKey is CRJSAYNCRPTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h3H,1-2,4H2,(H,7,8).
What are the key properties of 2-methylidenepent-4-enoic acid?
2-methylidenepent-4-enoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepent-4-enoic acid is sourced from PubChem (CID 11297946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).