methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate

C13H14O5 — CID 10354719

IUPACmethyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
SMILESCOC(=O)c1cc(O)c(O)c(C(=O)C=C(C)C)c1
InChIInChI=1S/C13H14O5/c1-7(2)4-10(14)9-5-8(13(17)18-3)6-11(15)12(9)16/h4-6,15-16H,1-3H3
InChIKeyKPPDNWSCOKXHFG-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.03
Rot. Bonds3

About methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate

methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate (PubChem CID 10354719) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
PubChem CID10354719
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
SMILESCOC(=O)c1cc(O)c(O)c(C(=O)C=C(C)C)c1
InChIInChI=1S/C13H14O5/c1-7(2)4-10(14)9-5-8(13(17)18-3)6-11(15)12(9)16/h4-6,15-16H,1-3H3
InChIKeyKPPDNWSCOKXHFG-UHFFFAOYSA-N
XLogP2.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3,4-dihydroxy-5-(methylamino)benzoate
CID 130016117
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate
CID 126649576
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
CID 14161321
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one
CID 91508709

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate?
The IUPAC name of methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate (CID 10354719) is methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate?
The canonical SMILES for methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate is COC(=O)c1cc(O)c(O)c(C(=O)C=C(C)C)c1.
What is the InChIKey of methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate?
The InChIKey is KPPDNWSCOKXHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7(2)4-10(14)9-5-8(13(17)18-3)6-11(15)12(9)16/h4-6,15-16H,1-3H3.
What are the key properties of methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate?
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate has a molecular weight of 250.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate is sourced from PubChem (CID 10354719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).