dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate

C15H26O5 — CID 57160954

IUPACdipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OC(C)C)[C@H](OCC)C(=O)OC(C)C
InChIInChI=1S/C15H26O5/c1-7-9-12(14(16)19-10(3)4)13(18-8-2)15(17)20-11(5)6/h7,10-13H,1,8-9H2,2-6H3/t12-,13+/m1/s1
InChIKeyHYGRRFHVOXRFDO-OLZOCXBDSA-N
MW286.37 g/mol
LogP2.49
Rot. Bonds9

About dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate

dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate (PubChem CID 57160954) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate
PubChem CID57160954
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namedipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OC(C)C)[C@H](OCC)C(=O)OC(C)C
InChIInChI=1S/C15H26O5/c1-7-9-12(14(16)19-10(3)4)13(18-8-2)15(17)20-11(5)6/h7,10-13H,1,8-9H2,2-6H3/t12-,13+/m1/s1
InChIKeyHYGRRFHVOXRFDO-OLZOCXBDSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.49
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
(4S)-4-[(1R)-1-carboxy-but-3-enyl]-2,2-dimethyl-1,3-dioxolan-5-one
CID 59875758
dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
CID 11528852
diethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 11782898
diethyl (2R,3R)-2-prop-2-enyl-3-trimethylsilyloxybutanedioate
CID 14934286
dipropan-2-yl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 101691901
Diethyl 2-allyl-3-oxosuccinate
CID 3346377
dimethyl (2R,3S)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11816513
diethyl (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
CID 13739035
Bis(2-methoxyethyl) 2-prop-2-enylbutanedioate
CID 20487093

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate?
The IUPAC name of dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate (CID 57160954) is dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate?
The canonical SMILES for dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate is C=CC[C@@H](C(=O)OC(C)C)[C@H](OCC)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate?
The InChIKey is HYGRRFHVOXRFDO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26O5/c1-7-9-12(14(16)19-10(3)4)13(18-8-2)15(17)20-11(5)6/h7,10-13H,1,8-9H2,2-6H3/t12-,13+/m1/s1.
What are the key properties of dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate?
dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3R)-2-ethoxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 57160954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).