3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate

C26H36O8 — CID 161403308

IUPAC3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
SMILESCCCOC(=O)CCc1ccc(OCCC)c(OC)c1.COc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C16H24O4.C10H12O4/c1-4-10-19-14-8-6-13(12-15(14)18-3)7-9-16(17)20-11-5-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h6,8,12H,4-5,7,9-11H2,1-3H3;2,4,6,11H,3,5H2,1H3,(H,12,13)
InChIKeyVUMYJQLFKNORQM-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.79
Rot. Bonds13

About 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate

3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate (PubChem CID 161403308) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
PubChem CID161403308
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
SMILESCCCOC(=O)CCc1ccc(OCCC)c(OC)c1.COc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C16H24O4.C10H12O4/c1-4-10-19-14-8-6-13(12-15(14)18-3)7-9-16(17)20-11-5-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h6,8,12H,4-5,7,9-11H2,1-3H3;2,4,6,11H,3,5H2,1H3,(H,12,13)
InChIKeyVUMYJQLFKNORQM-UHFFFAOYSA-N
XLogP4.79
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-methoxy-4-propoxyphenyl)propanoylamino]acetic acid
CID 92924035
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 174513946
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]propanoate
CID 66907182
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 57393829
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate (CID 161403308) is 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate is CCCOC(=O)CCc1ccc(OCCC)c(OC)c1.COc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate?
The InChIKey is VUMYJQLFKNORQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.C10H12O4/c1-4-10-19-14-8-6-13(12-15(14)18-3)7-9-16(17)20-11-5-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h6,8,12H,4-5,7,9-11H2,1-3H3;2,4,6,11H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate?
3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate has a molecular weight of 476.57 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate is sourced from PubChem (CID 161403308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).