2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate

C22H32O17 — CID 163596201

IUPAC2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCC(O)COC(=O)C1COC(=O)O1.CCC(C)COC(=O)C1COC(=O)O1.O=C1OCC(C(=O)OCCO)O1
InChIInChI=1S/C9H14O5.C7H10O6.C6H8O6/c1-3-6(2)4-12-8(10)7-5-13-9(11)14-7;1-4(8)2-11-6(9)5-3-12-7(10)13-5;7-1-2-10-5(8)4-3-11-6(9)12-4/h6-7H,3-5H2,1-2H3;4-5,8H,2-3H2,1H3;4,7H,1-3H2
InChIKeyGTQDVWLLEBBYLJ-UHFFFAOYSA-N
MW568.48 g/mol
LogP-0.39
Rot. Bonds10

About 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate

2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 163596201) has the molecular formula C22H32O17 and a molecular weight of 568.48 g/mol. Its IUPAC name is 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID163596201
Molecular FormulaC22H32O17
Molecular Weight568.48 g/mol
Exact Mass568.16
IUPAC Name2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCC(O)COC(=O)C1COC(=O)O1.CCC(C)COC(=O)C1COC(=O)O1.O=C1OCC(C(=O)OCCO)O1
InChIInChI=1S/C9H14O5.C7H10O6.C6H8O6/c1-3-6(2)4-12-8(10)7-5-13-9(11)14-7;1-4(8)2-11-6(9)5-3-12-7(10)13-5;7-1-2-10-5(8)4-3-11-6(9)12-4/h6-7H,3-5H2,1-2H3;4-5,8H,2-3H2,1H3;4,7H,1-3H2
InChIKeyGTQDVWLLEBBYLJ-UHFFFAOYSA-N
XLogP-0.39
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(2-oxo-1,3-dioxolane-4-carbonyl)oxyethyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 122643704
3-(2-oxo-1,3-dioxolane-4-carbonyl)oxybutan-2-yl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599718
2-[2,3-bis[1-(2-oxo-1,3-dioxolane-4-carbonyl)oxypropan-2-yloxy]hexoxy]propyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 70640777
pent-4-enyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599610
iodo 2-oxo-1,3-dioxolane-4-carboxylate
CID 155049716
1-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]phenoxy]propan-2-ol;4-methyl-1,3-dioxolan-2-one
CID 159228900
bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59090093
(4-chlorophenyl)methyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599628
[4-(2-oxo-1,3-dioxolane-4-carbonyl)oxycyclohexyl] 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599720
2-ethoxyethanol;4-methyl-1,3-dioxolan-2-one
CID 174922759
ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one
CID 135304393
2-cyanoethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-cyanopropyl 2-oxo-1,3-dioxolane-4-carboxylate;4,4-dichlorobut-3-enyl 2-oxo-1,3-dioxolane-4-carboxylate;2-ethoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methoxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;3-methoxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-propan-2-yloxyethyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 159301254

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate (CID 163596201) is 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate is CC(O)COC(=O)C1COC(=O)O1.CCC(C)COC(=O)C1COC(=O)O1.O=C1OCC(C(=O)OCCO)O1.
What is the InChIKey of 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is GTQDVWLLEBBYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5.C7H10O6.C6H8O6/c1-3-6(2)4-12-8(10)7-5-13-9(11)14-7;1-4(8)2-11-6(9)5-3-12-7(10)13-5;7-1-2-10-5(8)4-3-11-6(9)12-4/h6-7H,3-5H2,1-2H3;4-5,8H,2-3H2,1H3;4,7H,1-3H2.
What are the key properties of 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate?
2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 568.48 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-oxo-1,3-dioxolane-4-carboxylate;2-hydroxypropyl 2-oxo-1,3-dioxolane-4-carboxylate;2-methylbutyl 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 163596201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).