dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate

C9H12Li2O5 — CID 59875798

IUPACdilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)[O-])C(OCC)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C9H14O5.2Li/c1-3-5-6(8(10)11)7(9(12)13)14-4-2;;/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2/t6-,7?;;/m1../s1
InChIKeyHOOMLPBJZPOGLK-DKPBNVODSA-L
MW214.07 g/mol
LogP-7.91
Rot. Bonds7

About dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate

dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate (PubChem CID 59875798) has the molecular formula C9H12Li2O5 and a molecular weight of 214.07 g/mol. Its IUPAC name is dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate
PubChem CID59875798
Molecular FormulaC9H12Li2O5
Molecular Weight214.07 g/mol
Exact Mass214.10
IUPAC Namedilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)[O-])C(OCC)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C9H14O5.2Li/c1-3-5-6(8(10)11)7(9(12)13)14-4-2;;/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2/t6-,7?;;/m1../s1
InChIKeyHOOMLPBJZPOGLK-DKPBNVODSA-L
XLogP-7.91
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 5-7.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11715383
dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
CID 11528852
diethyl (2R,3R)-2-prop-2-enyl-3-trimethylsilyloxybutanedioate
CID 14934286
Diethyl 2-allyl-3-oxosuccinate
CID 3346377
dimethyl (2R,3S)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11816513
Dipropan-2-yl 2-ethoxy-3-prop-2-enylbutanedioate
CID 22950084
Dipropan-2-yl 2-hydroxy-3-prop-2-enylbutanedioate
CID 22950085
dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate
CID 57160954
diisopropyl (2R,3S)-2-allyl-3-hydroxybutanedioate
CID 59875729
dipropan-2-yl (3R)-2-ethoxy-3-prop-2-enylbutanedioate
CID 59875742

Frequently Asked Questions

What is the IUPAC name of dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate?
The IUPAC name of dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate (CID 59875798) is dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate?
The canonical SMILES for dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate is C=CC[C@@H](C(=O)[O-])C(OCC)C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate?
The InChIKey is HOOMLPBJZPOGLK-DKPBNVODSA-L. The full InChI is InChI=1S/C9H14O5.2Li/c1-3-5-6(8(10)11)7(9(12)13)14-4-2;;/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13);;/q;2*+1/p-2/t6-,7?;;/m1../s1.
What are the key properties of dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate?
dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate has a molecular weight of 214.07 g/mol, XLogP of -7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(3R)-2-ethoxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 59875798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).