buta-1,3-dien-1-one;but-3-enoic acid

C8H10O3 — CID 90976636

IUPACbuta-1,3-dien-1-one;but-3-enoic acid
SMILESC=CC=C=O.C=CCC(=O)O
InChIInChI=1S/C4H6O2.C4H4O/c1-2-3-4(5)6;1-2-3-4-5/h2H,1,3H2,(H,5,6);2-3H,1H2
InChIKeyMILMTAHELHEOFK-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.21
Rot. Bonds3

About buta-1,3-dien-1-one;but-3-enoic acid

buta-1,3-dien-1-one;but-3-enoic acid (PubChem CID 90976636) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is buta-1,3-dien-1-one;but-3-enoic acid.

Molecular Properties

Compound Namebuta-1,3-dien-1-one;but-3-enoic acid
PubChem CID90976636
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namebuta-1,3-dien-1-one;but-3-enoic acid
SMILESC=CC=C=O.C=CCC(=O)O
InChIInChI=1S/C4H6O2.C4H4O/c1-2-3-4(5)6;1-2-3-4-5/h2H,1,3H2,(H,5,6);2-3H,1H2
InChIKeyMILMTAHELHEOFK-UHFFFAOYSA-N
XLogP1.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-1-one;but-3-enoic acid?
The IUPAC name of buta-1,3-dien-1-one;but-3-enoic acid (CID 90976636) is buta-1,3-dien-1-one;but-3-enoic acid.
What is the SMILES notation for buta-1,3-dien-1-one;but-3-enoic acid?
The canonical SMILES for buta-1,3-dien-1-one;but-3-enoic acid is C=CC=C=O.C=CCC(=O)O.
What is the InChIKey of buta-1,3-dien-1-one;but-3-enoic acid?
The InChIKey is MILMTAHELHEOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H4O/c1-2-3-4(5)6;1-2-3-4-5/h2H,1,3H2,(H,5,6);2-3H,1H2.
What are the key properties of buta-1,3-dien-1-one;but-3-enoic acid?
buta-1,3-dien-1-one;but-3-enoic acid has a molecular weight of 154.16 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-1-one;but-3-enoic acid is sourced from PubChem (CID 90976636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).