2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one

C12H16O15 — CID 68987716

IUPAC2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one
SMILESCC(COC(=O)O)OC(=O)O.O=C(O)OCCOC(=O)O.O=c1occo1
InChIInChI=1S/C5H8O6.C4H6O6.C3H2O3/c1-3(11-5(8)9)2-10-4(6)7;5-3(6)9-1-2-10-4(7)8;4-3-5-1-2-6-3/h3H,2H2,1H3,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);1-2H
InChIKeyCLAMBKRDRCYBDP-UHFFFAOYSA-N
MW400.25 g/mol
LogP1.37
Rot. Bonds6

About 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one

2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one (PubChem CID 68987716) has the molecular formula C12H16O15 and a molecular weight of 400.25 g/mol. Its IUPAC name is 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one.

Molecular Properties

Compound Name2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one
PubChem CID68987716
Molecular FormulaC12H16O15
Molecular Weight400.25 g/mol
Exact Mass400.05
IUPAC Name2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one
SMILESCC(COC(=O)O)OC(=O)O.O=C(O)OCCOC(=O)O.O=c1occo1
InChIInChI=1S/C5H8O6.C4H6O6.C3H2O3/c1-3(11-5(8)9)2-10-4(6)7;5-3(6)9-1-2-10-4(7)8;4-3-5-1-2-6-3/h3H,2H2,1H3,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);1-2H
InChIKeyCLAMBKRDRCYBDP-UHFFFAOYSA-N
XLogP1.37
TPSA229.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.25
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
CID 87918365
1-carboxyoxypropan-2-yl hydrogen carbonate;perchloric acid
CID 87526850
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate;3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate
CID 70001163
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
(5-carboxyoxy-4-methylpentan-2-yl) carbonate
CID 19033546
2-acetyloxypropyl acetate;propan-2-one
CID 159489239

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one?
The IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one (CID 68987716) is 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one.
What is the SMILES notation for 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one?
The canonical SMILES for 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one is CC(COC(=O)O)OC(=O)O.O=C(O)OCCOC(=O)O.O=c1occo1.
What is the InChIKey of 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one?
The InChIKey is CLAMBKRDRCYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6.C4H6O6.C3H2O3/c1-3(11-5(8)9)2-10-4(6)7;5-3(6)9-1-2-10-4(7)8;4-3-5-1-2-6-3/h3H,2H2,1H3,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);1-2H.
What are the key properties of 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one?
2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one has a molecular weight of 400.25 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl hydrogen carbonate;1-carboxyoxypropan-2-yl hydrogen carbonate;1,3-dioxol-2-one is sourced from PubChem (CID 68987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).