dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate

C12H14O5 — CID 54350942

IUPACdimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10,13H,7H2,1-2H3
InChIKeyUFSCCNUMTYAQDB-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.90
Rot. Bonds4

About dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate

dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate (PubChem CID 54350942) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
PubChem CID54350942
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10,13H,7H2,1-2H3
InChIKeyUFSCCNUMTYAQDB-UHFFFAOYSA-N
XLogP0.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
methyl 3-(4-hydroxyphenyl)-2-(2-methoxy-2-oxoethoxy)propanoate
CID 11021883

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate (CID 54350942) is dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate is COC(=O)C(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is UFSCCNUMTYAQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(14)10(12(15)17-2)7-8-3-5-9(13)6-4-8/h3-6,10,13H,7H2,1-2H3.
What are the key properties of dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate?
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 54350942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).