dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate

C7H10O5 — CID 13237340

IUPACdimethyl (2S)-2-hydroxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h5,8H,1H2,2-3H3/t5-/m0/s1
InChIKeyGAZUJDVBGHJEFV-YFKPBYRVSA-N
MW174.15 g/mol
LogP-0.75
Rot. Bonds3

About dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate

dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate (PubChem CID 13237340) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-hydroxy-3-methylidenebutanedioate
PubChem CID13237340
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namedimethyl (2S)-2-hydroxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h5,8H,1H2,2-3H3/t5-/m0/s1
InChIKeyGAZUJDVBGHJEFV-YFKPBYRVSA-N
XLogP-0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydroxy-2-methylidenebutanoic acid
CID 14312131
1-Ethyl 4-methyl 2-hydroxy-3-methylenesuccinate
CID 13651873
2-Hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enoic acid
CID 10987310
Dimethyl 2-Hydroxy-3-methylenesuccinate
CID 11030316
Dimethyl 2-methoxy-3-methylidenebutanedioate
CID 14064874
Methyl 3,4-dihydroxy-2-methylidenebutanoate
CID 5319589
methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 11074157
dimethyl (2R)-2-hydroxy-3-methylidenebutanedioate
CID 13237341
Methyl 3-hydroperoxy-4-hydroxy-2-methylidenebutanoate
CID 86096947
dimethyl (2S)-2-acetyloxy-3-methylidenebutanedioate
CID 101784076
methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 131005142
(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid
CID 135034881

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate?
The IUPAC name of dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate (CID 13237340) is dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate?
The canonical SMILES for dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate is C=C(C(=O)OC)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate?
The InChIKey is GAZUJDVBGHJEFV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(6(9)11-2)5(8)7(10)12-3/h5,8H,1H2,2-3H3/t5-/m0/s1.
What are the key properties of dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate?
dimethyl (2S)-2-hydroxy-3-methylidenebutanedioate has a molecular weight of 174.15 g/mol, XLogP of -0.75, 3 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-methylidenebutanedioate is sourced from PubChem (CID 13237340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).