(2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate

C8H8O6 — CID 66848289

IUPAC(2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate
SMILESO=C(O)OC1=C(OC(=O)O)CCC=C1
InChIInChI=1S/C8H8O6/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)
InChIKeyWXYWNDZYQLPAFF-UHFFFAOYSA-N
MW200.15 g/mol
LogP1.94
Rot. Bonds2

About (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate

(2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate (PubChem CID 66848289) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate
PubChem CID66848289
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name(2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate
SMILESO=C(O)OC1=C(OC(=O)O)CCC=C1
InChIInChI=1S/C8H8O6/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)
InChIKeyWXYWNDZYQLPAFF-UHFFFAOYSA-N
XLogP1.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate?
The IUPAC name of (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate (CID 66848289) is (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate is O=C(O)OC1=C(OC(=O)O)CCC=C1.
What is the InChIKey of (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate?
The InChIKey is WXYWNDZYQLPAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12).
What are the key properties of (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate?
(2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate has a molecular weight of 200.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxycyclohexa-1,3-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 66848289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).