Pestalafuranone A

C11H14O3 — CID 101899002

IUPAC3-(3-oxobutyl)-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1=C(COC1=O)CCC(=O)C
InChIInChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyCYBXGUDOSRPABU-ONEGZZNKSA-N
MW194.23 g/mol
LogP0.70
Rot. Bonds4

About Pestalafuranone A

Pestalafuranone A (PubChem CID 101899002) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(3-oxobutyl)-4-[(E)-prop-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound NamePestalafuranone A
PubChem CID101899002
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-(3-oxobutyl)-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1=C(COC1=O)CCC(=O)C
InChIInChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyCYBXGUDOSRPABU-ONEGZZNKSA-N
XLogP0.70
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity310

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Taraxacin
CID 5241825
Appenolide A
CID 6436279
(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
CID 10397387
T39Butenolide
CID 76322782
methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
CID 131243397
3-butyl-2(5H)-furanone
CID 11768654
Berkedienolactone
CID 57379199
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Pestalafuranone C
CID 139585320
4-methyl-3-(8-oxonon-1-enyl)-2H-furan-5-one
CID 73569
3-Butyl-5-methylidenefuran-2-one
CID 12914774

Frequently Asked Questions

What is the IUPAC name of Pestalafuranone A?
The IUPAC name of Pestalafuranone A (CID 101899002) is 3-(3-oxobutyl)-4-[(E)-prop-1-enyl]-2H-furan-5-one.
What is the SMILES notation for Pestalafuranone A?
The canonical SMILES for Pestalafuranone A is C/C=C/C1=C(COC1=O)CCC(=O)C.
What is the InChIKey of Pestalafuranone A?
The InChIKey is CYBXGUDOSRPABU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of Pestalafuranone A?
Pestalafuranone A has a molecular weight of 194.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Pestalafuranone A is sourced from PubChem (CID 101899002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).