(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate

C8H12O7 — CID 87261802

IUPAC(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
SMILESC=CCOCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C8H12O7/c1-2-3-13-4-6(15-8(11)12)5-14-7(9)10/h2,6H,1,3-5H2,(H,9,10)(H,11,12)
InChIKeyBIPJDXHFGFAKOU-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.95
Rot. Bonds7

About (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate

(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate (PubChem CID 87261802) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
PubChem CID87261802
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
SMILESC=CCOCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C8H12O7/c1-2-3-13-4-6(15-8(11)12)5-14-7(9)10/h2,6H,1,3-5H2,(H,9,10)(H,11,12)
InChIKeyBIPJDXHFGFAKOU-UHFFFAOYSA-N
XLogP0.95
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxyoxy-3-(2-methylprop-2-enoxy)propan-2-yl] hydrogen carbonate
CID 87655481
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
CID 122381488
[1-[(2S)-2-amino-3-phenylpropanoyl]oxy-3-prop-2-enoxypropan-2-yl] (2S)-2-methyl-3-phenylpropanoate
CID 170241268
1-prop-2-enoxypentan-2-yl prop-2-enoate
CID 171774459
[2-[2-(2-aminoacetyl)oxy-3-prop-2-enoxypropoxy]-2-oxoethyl]azanium;ethane;toluene
CID 155718142
[3-prop-2-enoxy-2-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 177445546
[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate
CID 98572567
carbonic acid;3-(2-prop-2-enoxyethoxy)prop-1-ene
CID 88663194
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
(2-carbamoyloxy-3-hydroxypropyl) hydrogen carbonate
CID 87233218
sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
CID 139676672

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate (CID 87261802) is (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate is C=CCOCC(COC(=O)O)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate?
The InChIKey is BIPJDXHFGFAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-2-3-13-4-6(15-8(11)12)5-14-7(9)10/h2,6H,1,3-5H2,(H,9,10)(H,11,12).
What are the key properties of (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate?
(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate has a molecular weight of 220.18 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87261802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).