butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate

C13H18O5 — CID 135071124

IUPACbutyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
SMILESCCCCOC(=O)Cc1cc(O)c(O)c(OC)c1
InChIInChI=1S/C13H18O5/c1-3-4-5-18-12(15)8-9-6-10(14)13(16)11(7-9)17-2/h6-7,14,16H,3-5,8H2,1-2H3
InChIKeyLMQUWNFSSDCOIO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.99
Rot. Bonds6

About butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate

butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate (PubChem CID 135071124) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
PubChem CID135071124
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namebutyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
SMILESCCCCOC(=O)Cc1cc(O)c(O)c(OC)c1
InChIInChI=1S/C13H18O5/c1-3-4-5-18-12(15)8-9-6-10(14)13(16)11(7-9)17-2/h6-7,14,16H,3-5,8H2,1-2H3
InChIKeyLMQUWNFSSDCOIO-UHFFFAOYSA-N
XLogP1.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
CID 123255123
butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 14547333
propyl 2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetate
CID 141376208
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
CID 121230787
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
CID 162818155
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate?
The IUPAC name of butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate (CID 135071124) is butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate.
What is the SMILES notation for butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate?
The canonical SMILES for butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate is CCCCOC(=O)Cc1cc(O)c(O)c(OC)c1.
What is the InChIKey of butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate?
The InChIKey is LMQUWNFSSDCOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-4-5-18-12(15)8-9-6-10(14)13(16)11(7-9)17-2/h6-7,14,16H,3-5,8H2,1-2H3.
What are the key properties of butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate?
butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate has a molecular weight of 254.28 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate is sourced from PubChem (CID 135071124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).