2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid

C11H10O5 — CID 66771929

IUPAC2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCOC(=O)C=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-16-10(13)5-3-7-2-4-9(12)8(6-7)11(14)15/h2-6,12H,1H3,(H,14,15)
InChIKeyHRGMBROQMDQIMK-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.28
Rot. Bonds3

About 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid

2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid (PubChem CID 66771929) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
PubChem CID66771929
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCOC(=O)C=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-16-10(13)5-3-7-2-4-9(12)8(6-7)11(14)15/h2-6,12H,1H3,(H,14,15)
InChIKeyHRGMBROQMDQIMK-UHFFFAOYSA-N
XLogP1.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
2-hydroxy-5-[(E)-methoxyiminomethyl]benzoic acid
CID 135598743
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
5-[2-[2-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
CID 54231084
5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hydroxybenzoic acid
CID 59595410
methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid (CID 66771929) is 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid is COC(=O)C=Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The InChIKey is HRGMBROQMDQIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-16-10(13)5-3-7-2-4-9(12)8(6-7)11(14)15/h2-6,12H,1H3,(H,14,15).
What are the key properties of 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 66771929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).