butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate

C52H64O21 — CID 162235155

IUPACbutyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate
SMILESCC(C)OC(=O)c1cc(O)c(O)c(O)c1.CCCCOC(=O)c1cc(C)c(O)c(O)c1.CCCOC(=O)c1cc(C)c(O)c(O)c1.CCOC(=O)c1cc(C)c(O)c(O)c1.COC(=O)c1cc(C)c(O)c(O)c1
InChIInChI=1S/C12H16O4.C11H14O4.C10H12O5.C10H12O4.C9H10O4/c1-3-4-5-16-12(15)9-6-8(2)11(14)10(13)7-9;1-3-4-15-11(14)8-5-7(2)10(13)9(12)6-8;1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6;1-3-14-10(13)7-4-6(2)9(12)8(11)5-7;1-5-3-6(9(12)13-2)4-7(10)8(5)11/h6-7,13-14H,3-5H2,1-2H3;5-6,12-13H,3-4H2,1-2H3;3-5,11-13H,1-2H3;4-5,11-12H,3H2,1-2H3;3-4,10-11H,1-2H3
InChIKeyZVYOQBKDLIPARE-UHFFFAOYSA-N
MW1025.06 g/mol
LogP8.48
Rot. Bonds12

About butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate

butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate (PubChem CID 162235155) has the molecular formula C52H64O21 and a molecular weight of 1025.06 g/mol. Its IUPAC name is butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate.

Molecular Properties

Compound Namebutyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate
PubChem CID162235155
Molecular FormulaC52H64O21
Molecular Weight1025.06 g/mol
Exact Mass1024.39
IUPAC Namebutyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate
SMILESCC(C)OC(=O)c1cc(O)c(O)c(O)c1.CCCCOC(=O)c1cc(C)c(O)c(O)c1.CCCOC(=O)c1cc(C)c(O)c(O)c1.CCOC(=O)c1cc(C)c(O)c(O)c1.COC(=O)c1cc(C)c(O)c(O)c1
InChIInChI=1S/C12H16O4.C11H14O4.C10H12O5.C10H12O4.C9H10O4/c1-3-4-5-16-12(15)9-6-8(2)11(14)10(13)7-9;1-3-4-15-11(14)8-5-7(2)10(13)9(12)6-8;1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6;1-3-14-10(13)7-4-6(2)9(12)8(11)5-7;1-5-3-6(9(12)13-2)4-7(10)8(5)11/h6-7,13-14H,3-5H2,1-2H3;5-6,12-13H,3-4H2,1-2H3;3-5,11-13H,1-2H3;4-5,11-12H,3H2,1-2H3;3-4,10-11H,1-2H3
InChIKeyZVYOQBKDLIPARE-UHFFFAOYSA-N
XLogP8.48
TPSA354.03 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001025.06
LogP ≤ 58.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate with MolForge

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate
CID 165064348
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394

Frequently Asked Questions

What is the IUPAC name of butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate?
The IUPAC name of butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate (CID 162235155) is butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate.
What is the SMILES notation for butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate?
The canonical SMILES for butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate is CC(C)OC(=O)c1cc(O)c(O)c(O)c1.CCCCOC(=O)c1cc(C)c(O)c(O)c1.CCCOC(=O)c1cc(C)c(O)c(O)c1.CCOC(=O)c1cc(C)c(O)c(O)c1.COC(=O)c1cc(C)c(O)c(O)c1.
What is the InChIKey of butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate?
The InChIKey is ZVYOQBKDLIPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4.C11H14O4.C10H12O5.C10H12O4.C9H10O4/c1-3-4-5-16-12(15)9-6-8(2)11(14)10(13)7-9;1-3-4-15-11(14)8-5-7(2)10(13)9(12)6-8;1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6;1-3-14-10(13)7-4-6(2)9(12)8(11)5-7;1-5-3-6(9(12)13-2)4-7(10)8(5)11/h6-7,13-14H,3-5H2,1-2H3;5-6,12-13H,3-4H2,1-2H3;3-5,11-13H,1-2H3;4-5,11-12H,3H2,1-2H3;3-4,10-11H,1-2H3.
What are the key properties of butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate?
butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate has a molecular weight of 1025.06 g/mol, XLogP of 8.48, 12 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-dihydroxy-5-methylbenzoate;ethyl 3,4-dihydroxy-5-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate;propan-2-yl 3,4,5-trihydroxybenzoate;propyl 3,4-dihydroxy-5-methylbenzoate is sourced from PubChem (CID 162235155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).