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

C14H20O5 — CID 123255123

IUPACbutyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
SMILESCCCCOC(=O)CCc1cc(OC)c(O)cc1O
InChIInChI=1S/C14H20O5/c1-3-4-7-19-14(17)6-5-10-8-13(18-2)12(16)9-11(10)15/h8-9,15-16H,3-7H2,1-2H3
InChIKeyYLXXHCQRIGITRQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.38
Rot. Bonds7

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

butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate (PubChem CID 123255123) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
PubChem CID123255123
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namebutyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
SMILESCCCCOC(=O)CCc1cc(OC)c(O)cc1O
InChIInChI=1S/C14H20O5/c1-3-4-7-19-14(17)6-5-10-8-13(18-2)12(16)9-11(10)15/h8-9,15-16H,3-7H2,1-2H3
InChIKeyYLXXHCQRIGITRQ-UHFFFAOYSA-N
XLogP2.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
propyl 2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetate
CID 141376208
butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
CID 135071124
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
butyl 3-[2-(methoxymethyl)phenyl]propanoate
CID 101190303
2-methoxy-5-propylbenzene-1,4-diol
CID 5314475
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131834417
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 174513946
[2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
CID 135373249

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate?
The IUPAC name of butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate (CID 123255123) is butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate.
What is the SMILES notation for butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate?
The canonical SMILES for butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate is CCCCOC(=O)CCc1cc(OC)c(O)cc1O.
What is the InChIKey of butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate?
The InChIKey is YLXXHCQRIGITRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-7-19-14(17)6-5-10-8-13(18-2)12(16)9-11(10)15/h8-9,15-16H,3-7H2,1-2H3.
What are the key properties of butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate?
butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate has a molecular weight of 268.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate is sourced from PubChem (CID 123255123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).