(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen

C12H18O5 — CID 145448996

IUPAC(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
SMILESCCC(C)(C)OC(=O)OCc1ccc(C=O)o1.[H][H]
InChIInChI=1S/C12H16O5.H2/c1-4-12(2,3)17-11(14)15-8-10-6-5-9(7-13)16-10;/h5-7H,4,8H2,1-3H3;1H
InChIKeyWUWKPHNLCLGWGD-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.18
Rot. Bonds5

About (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen

(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen (PubChem CID 145448996) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen.

Molecular Properties

Compound Name(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
PubChem CID145448996
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
SMILESCCC(C)(C)OC(=O)OCc1ccc(C=O)o1.[H][H]
InChIInChI=1S/C12H16O5.H2/c1-4-12(2,3)17-11(14)15-8-10-6-5-9(7-13)16-10;/h5-7H,4,8H2,1-3H3;1H
InChIKeyWUWKPHNLCLGWGD-UHFFFAOYSA-N
XLogP3.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen?
The IUPAC name of (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen (CID 145448996) is (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen.
What is the SMILES notation for (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen?
The canonical SMILES for (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen is CCC(C)(C)OC(=O)OCc1ccc(C=O)o1.[H][H].
What is the InChIKey of (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen?
The InChIKey is WUWKPHNLCLGWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5.H2/c1-4-12(2,3)17-11(14)15-8-10-6-5-9(7-13)16-10;/h5-7H,4,8H2,1-3H3;1H.
What are the key properties of (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen?
(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen has a molecular weight of 242.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen is sourced from PubChem (CID 145448996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).