diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate

C11H18O5 — CID 132969546

IUPACdiethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t8?,9-/m0/s1
InChIKeyFZCZIRKXGPPAGI-GKAPJAKFSA-N
MW230.26 g/mol
LogP0.67
Rot. Bonds7

About diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate

diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate (PubChem CID 132969546) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate
PubChem CID132969546
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t8?,9-/m0/s1
InChIKeyFZCZIRKXGPPAGI-GKAPJAKFSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 44423276
diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
(2s,3r)-3-Allyl-3-methylmalic acid-4-ethylester
CID 13739038
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11715383
(4S)-4-[(1R)-1-carboxy-but-3-enyl]-2,2-dimethyl-1,3-dioxolan-5-one
CID 59875758
(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 59875812
2-Allyl-3-hydroxy-2-methylsuccinic acid, 1-ethyl ester
CID 535182
Diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate
CID 11334400
dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
CID 11528852
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
Bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
propan-2-yl (2R,3R)-4-ethenyl-2-hydroxy-3-prop-2-enylhex-5-enoate
CID 135080282

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate?
The IUPAC name of diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate (CID 132969546) is diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate?
The canonical SMILES for diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate is C=CCC(C(=O)OCC)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate?
The InChIKey is FZCZIRKXGPPAGI-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t8?,9-/m0/s1.
What are the key properties of diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate?
diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-hydroxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 132969546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).