[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate

C16H20O7 — CID 89262538

IUPAC[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H20O7/c1-9(2)14(20)23-16(3,4)5-6-22-15(21)10-7-11(17)13(19)12(18)8-10/h7-8,17-19H,1,5-6H2,2-4H3
InChIKeyOXAVQXNLIGWSEA-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.25
Rot. Bonds6

About [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate

[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate (PubChem CID 89262538) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
PubChem CID89262538
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H20O7/c1-9(2)14(20)23-16(3,4)5-6-22-15(21)10-7-11(17)13(19)12(18)8-10/h7-8,17-19H,1,5-6H2,2-4H3
InChIKeyOXAVQXNLIGWSEA-UHFFFAOYSA-N
XLogP2.25
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
CID 160698630
[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate
CID 126547505
propyl 3,4,5-trihydroxybenzoate
CID 4947
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
CID 59482787
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate (CID 89262538) is [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate is C=C(C)C(=O)OC(C)(C)CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate?
The InChIKey is OXAVQXNLIGWSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-9(2)14(20)23-16(3,4)5-6-22-15(21)10-7-11(17)13(19)12(18)8-10/h7-8,17-19H,1,5-6H2,2-4H3.
What are the key properties of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate?
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate has a molecular weight of 324.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 89262538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).