(1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate

C9H16O7 — CID 22154157

IUPAC(1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate
SMILESCCCCOC(OC(=O)O)C(C)OC(=O)O
InChIInChI=1S/C9H16O7/c1-3-4-5-14-7(16-9(12)13)6(2)15-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyPCNAEELLIGINCR-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.91
Rot. Bonds7

About (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate

(1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate (PubChem CID 22154157) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate
PubChem CID22154157
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate
SMILESCCCCOC(OC(=O)O)C(C)OC(=O)O
InChIInChI=1S/C9H16O7/c1-3-4-5-14-7(16-9(12)13)6(2)15-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyPCNAEELLIGINCR-UHFFFAOYSA-N
XLogP1.91
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate (CID 22154157) is (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate is CCCCOC(OC(=O)O)C(C)OC(=O)O.
What is the InChIKey of (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate?
The InChIKey is PCNAEELLIGINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7/c1-3-4-5-14-7(16-9(12)13)6(2)15-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate?
(1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate has a molecular weight of 236.22 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-carboxyoxypropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 22154157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).