3-methylbutyl 2,5-dimethylfuran-3-carboxylate

C12H18O3 — CID 78832539

IUPAC3-methylbutyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCCC(C)C)c(C)o1
InChIInChI=1S/C12H18O3/c1-8(2)5-6-14-12(13)11-7-9(3)15-10(11)4/h7-8H,5-6H2,1-4H3
InChIKeyHZSRRYGXSAYPCI-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.10
Rot. Bonds4

About 3-methylbutyl 2,5-dimethylfuran-3-carboxylate

3-methylbutyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 78832539) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methylbutyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2,5-dimethylfuran-3-carboxylate
PubChem CID78832539
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-methylbutyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCCC(C)C)c(C)o1
InChIInChI=1S/C12H18O3/c1-8(2)5-6-14-12(13)11-7-9(3)15-10(11)4/h7-8H,5-6H2,1-4H3
InChIKeyHZSRRYGXSAYPCI-UHFFFAOYSA-N
XLogP3.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of 3-methylbutyl 2,5-dimethylfuran-3-carboxylate (CID 78832539) is 3-methylbutyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for 3-methylbutyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCCC(C)C)c(C)o1.
What is the InChIKey of 3-methylbutyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is HZSRRYGXSAYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)5-6-14-12(13)11-7-9(3)15-10(11)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methylbutyl 2,5-dimethylfuran-3-carboxylate?
3-methylbutyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 78832539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).