1-carboxyoxybutan-2-yl hydrogen carbonate

C6H10O6 — CID 21118252

IUPAC1-carboxyoxybutan-2-yl hydrogen carbonate
SMILESCCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C6H10O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyMZHQRKIRCWIFAJ-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.15
Rot. Bonds4

About 1-carboxyoxybutan-2-yl hydrogen carbonate

1-carboxyoxybutan-2-yl hydrogen carbonate (PubChem CID 21118252) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is 1-carboxyoxybutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1-carboxyoxybutan-2-yl hydrogen carbonate
PubChem CID21118252
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name1-carboxyoxybutan-2-yl hydrogen carbonate
SMILESCCC(COC(=O)O)OC(=O)O
InChIInChI=1S/C6H10O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyMZHQRKIRCWIFAJ-UHFFFAOYSA-N
XLogP1.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-carboxyoxybutan-2-yl hydrogen carbonate?
The IUPAC name of 1-carboxyoxybutan-2-yl hydrogen carbonate (CID 21118252) is 1-carboxyoxybutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1-carboxyoxybutan-2-yl hydrogen carbonate?
The canonical SMILES for 1-carboxyoxybutan-2-yl hydrogen carbonate is CCC(COC(=O)O)OC(=O)O.
What is the InChIKey of 1-carboxyoxybutan-2-yl hydrogen carbonate?
The InChIKey is MZHQRKIRCWIFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 1-carboxyoxybutan-2-yl hydrogen carbonate?
1-carboxyoxybutan-2-yl hydrogen carbonate has a molecular weight of 178.14 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoxybutan-2-yl hydrogen carbonate is sourced from PubChem (CID 21118252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).