2-buta-1,3-dien-2-ylpent-2-enoic acid

C9H12O2 — CID 90763748

IUPAC2-buta-1,3-dien-2-ylpent-2-enoic acid
SMILESC=CC(=C)C(=CCC)C(=O)O
InChIInChI=1S/C9H12O2/c1-4-6-8(9(10)11)7(3)5-2/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyCJGYLYDZVYUMGH-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.15
Rot. Bonds4

About 2-buta-1,3-dien-2-ylpent-2-enoic acid

2-buta-1,3-dien-2-ylpent-2-enoic acid (PubChem CID 90763748) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-ylpent-2-enoic acid.

Molecular Properties

Compound Name2-buta-1,3-dien-2-ylpent-2-enoic acid
PubChem CID90763748
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-buta-1,3-dien-2-ylpent-2-enoic acid
SMILESC=CC(=C)C(=CCC)C(=O)O
InChIInChI=1S/C9H12O2/c1-4-6-8(9(10)11)7(3)5-2/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyCJGYLYDZVYUMGH-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-ylpent-2-enoic acid?
The IUPAC name of 2-buta-1,3-dien-2-ylpent-2-enoic acid (CID 90763748) is 2-buta-1,3-dien-2-ylpent-2-enoic acid.
What is the SMILES notation for 2-buta-1,3-dien-2-ylpent-2-enoic acid?
The canonical SMILES for 2-buta-1,3-dien-2-ylpent-2-enoic acid is C=CC(=C)C(=CCC)C(=O)O.
What is the InChIKey of 2-buta-1,3-dien-2-ylpent-2-enoic acid?
The InChIKey is CJGYLYDZVYUMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-6-8(9(10)11)7(3)5-2/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-buta-1,3-dien-2-ylpent-2-enoic acid?
2-buta-1,3-dien-2-ylpent-2-enoic acid has a molecular weight of 152.19 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-ylpent-2-enoic acid is sourced from PubChem (CID 90763748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).