buta-1,3-diene;propanoic acid

C10H18O4 — CID 175603482

IUPACbuta-1,3-diene;propanoic acid
SMILESC=CC=C.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C4H6.2C3H6O2/c1-3-4-2;2*1-2-3(4)5/h3-4H,1-2H2;2*2H2,1H3,(H,4,5)
InChIKeyISXZSIIEZADRBT-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.32
Rot. Bonds3

About buta-1,3-diene;propanoic acid

buta-1,3-diene;propanoic acid (PubChem CID 175603482) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is buta-1,3-diene;propanoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;propanoic acid
PubChem CID175603482
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namebuta-1,3-diene;propanoic acid
SMILESC=CC=C.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C4H6.2C3H6O2/c1-3-4-2;2*1-2-3(4)5/h3-4H,1-2H2;2*2H2,1H3,(H,4,5)
InChIKeyISXZSIIEZADRBT-UHFFFAOYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;propanoic acid?
The IUPAC name of buta-1,3-diene;propanoic acid (CID 175603482) is buta-1,3-diene;propanoic acid.
What is the SMILES notation for buta-1,3-diene;propanoic acid?
The canonical SMILES for buta-1,3-diene;propanoic acid is C=CC=C.CCC(=O)O.CCC(=O)O.
What is the InChIKey of buta-1,3-diene;propanoic acid?
The InChIKey is ISXZSIIEZADRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.2C3H6O2/c1-3-4-2;2*1-2-3(4)5/h3-4H,1-2H2;2*2H2,1H3,(H,4,5).
What are the key properties of buta-1,3-diene;propanoic acid?
buta-1,3-diene;propanoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;propanoic acid is sourced from PubChem (CID 175603482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).