3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid

C13H14O6 — CID 10199204

IUPAC3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid
SMILESCOC(=O)CC/C=C/c1c(O)cc(C(=O)O)cc1O
InChIInChI=1S/C13H14O6/c1-19-12(16)5-3-2-4-9-10(14)6-8(13(17)18)7-11(9)15/h2,4,6-7,14-15H,3,5H2,1H3,(H,17,18)/b4-2+
InChIKeyHFXCUKYRDKFGCX-DUXPYHPUSA-N
MW266.25 g/mol
LogP1.76
Rot. Bonds5

About 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid

3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid (PubChem CID 10199204) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid
PubChem CID10199204
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid
SMILESCOC(=O)CC/C=C/c1c(O)cc(C(=O)O)cc1O
InChIInChI=1S/C13H14O6/c1-19-12(16)5-3-2-4-9-10(14)6-8(13(17)18)7-11(9)15/h2,4,6-7,14-15H,3,5H2,1H3,(H,17,18)/b4-2+
InChIKeyHFXCUKYRDKFGCX-DUXPYHPUSA-N
XLogP1.76
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid?
The IUPAC name of 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid (CID 10199204) is 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid.
What is the SMILES notation for 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid?
The canonical SMILES for 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid is COC(=O)CC/C=C/c1c(O)cc(C(=O)O)cc1O.
What is the InChIKey of 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid?
The InChIKey is HFXCUKYRDKFGCX-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H14O6/c1-19-12(16)5-3-2-4-9-10(14)6-8(13(17)18)7-11(9)15/h2,4,6-7,14-15H,3,5H2,1H3,(H,17,18)/b4-2+.
What are the key properties of 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid?
3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[(E)-5-methoxy-5-oxopent-1-enyl]benzoic acid is sourced from PubChem (CID 10199204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).