dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate

C15H18O5 — CID 57271011

IUPACdimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
SMILESCOC(=O)C(CC=Cc1ccccc1)[C@H](O)C(=O)OC
InChIInChI=1S/C15H18O5/c1-19-14(17)12(13(16)15(18)20-2)10-6-9-11-7-4-3-5-8-11/h3-9,12-13,16H,10H2,1-2H3/t12?,13-/m0/s1
InChIKeyJSUKNPGFSLCHIM-ABLWVSNPSA-N
MW278.30 g/mol
LogP1.41
Rot. Bonds6

About dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate

dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate (PubChem CID 57271011) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
PubChem CID57271011
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
SMILESCOC(=O)C(CC=Cc1ccccc1)[C@H](O)C(=O)OC
InChIInChI=1S/C15H18O5/c1-19-14(17)12(13(16)15(18)20-2)10-6-9-11-7-4-3-5-8-11/h3-9,12-13,16H,10H2,1-2H3/t12?,13-/m0/s1
InChIKeyJSUKNPGFSLCHIM-ABLWVSNPSA-N
XLogP1.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
CID 102485745
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
5-phenylpent-4-en-2-yl carbamate
CID 175428401
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate
CID 58488035
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
ethyl 2-hydroxy-6-phenylhex-5-enoate
CID 69249152
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
(1E,7E)-5-hydroxy-1,8-diphenylocta-1,7-dien-4-one
CID 101237032
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate?
The IUPAC name of dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate (CID 57271011) is dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate is COC(=O)C(CC=Cc1ccccc1)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate?
The InChIKey is JSUKNPGFSLCHIM-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H18O5/c1-19-14(17)12(13(16)15(18)20-2)10-6-9-11-7-4-3-5-8-11/h3-9,12-13,16H,10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate?
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate has a molecular weight of 278.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate is sourced from PubChem (CID 57271011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).