methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate

C12H16O4 — CID 60732490

IUPACmethyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
SMILESCOC(=O)CCC(O)c1cccc(OC)c1
InChIInChI=1S/C12H16O4/c1-15-10-5-3-4-9(8-10)11(13)6-7-12(14)16-2/h3-5,8,11,13H,6-7H2,1-2H3
InChIKeyUNJHNFYVUGSYHF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.68
Rot. Bonds5

About methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate

methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate (PubChem CID 60732490) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
PubChem CID60732490
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
SMILESCOC(=O)CCC(O)c1cccc(OC)c1
InChIInChI=1S/C12H16O4/c1-15-10-5-3-4-9(8-10)11(13)6-7-12(14)16-2/h3-5,8,11,13H,6-7H2,1-2H3
InChIKeyUNJHNFYVUGSYHF-UHFFFAOYSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)pentane-1,4-diol
CID 81134047
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]butanamide
CID 112510090
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate (CID 60732490) is methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate is COC(=O)CCC(O)c1cccc(OC)c1.
What is the InChIKey of methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate?
The InChIKey is UNJHNFYVUGSYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-10-5-3-4-9(8-10)11(13)6-7-12(14)16-2/h3-5,8,11,13H,6-7H2,1-2H3.
What are the key properties of methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate?
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate has a molecular weight of 224.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate is sourced from PubChem (CID 60732490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).