buta-1,3-diene;propanedioic acid

C7H10O4 — CID 122461573

IUPACbuta-1,3-diene;propanedioic acid
SMILESC=CC=C.O=C(O)CC(=O)O
InChIInChI=1S/C4H6.C3H4O4/c1-3-4-2;4-2(5)1-3(6)7/h3-4H,1-2H2;1H2,(H,4,5)(H,6,7)
InChIKeyISDRRZXINSADFL-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.90
Rot. Bonds3

About buta-1,3-diene;propanedioic acid

buta-1,3-diene;propanedioic acid (PubChem CID 122461573) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is buta-1,3-diene;propanedioic acid.

Molecular Properties

Compound Namebuta-1,3-diene;propanedioic acid
PubChem CID122461573
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namebuta-1,3-diene;propanedioic acid
SMILESC=CC=C.O=C(O)CC(=O)O
InChIInChI=1S/C4H6.C3H4O4/c1-3-4-2;4-2(5)1-3(6)7/h3-4H,1-2H2;1H2,(H,4,5)(H,6,7)
InChIKeyISDRRZXINSADFL-UHFFFAOYSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethene;propanedioic acid
CID 159912302
buta-1,3-diene;3-chlorobut-3-enoic acid
CID 174836783
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CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
buta-1,3-diene;propanoic acid
CID 175603482
2-aminoacetic acid;buta-1,3-diene
CID 87205631
methanol;propanedioic acid
CID 87156965
calcium;propanedioic acid;dichloride
CID 172710665
propanedioic acid;hydrate;dihydrochloride
CID 173455263
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
buta-1,3-diene;decanedioic acid
CID 87614862

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;propanedioic acid?
The IUPAC name of buta-1,3-diene;propanedioic acid (CID 122461573) is buta-1,3-diene;propanedioic acid.
What is the SMILES notation for buta-1,3-diene;propanedioic acid?
The canonical SMILES for buta-1,3-diene;propanedioic acid is C=CC=C.O=C(O)CC(=O)O.
What is the InChIKey of buta-1,3-diene;propanedioic acid?
The InChIKey is ISDRRZXINSADFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.C3H4O4/c1-3-4-2;4-2(5)1-3(6)7/h3-4H,1-2H2;1H2,(H,4,5)(H,6,7).
What are the key properties of buta-1,3-diene;propanedioic acid?
buta-1,3-diene;propanedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.90, 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;propanedioic acid is sourced from PubChem (CID 122461573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).