(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate

C14H22O4 — CID 167261908

IUPAC(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(C)CC2C(C)C(=O)OC21
InChIInChI=1S/C14H22O4/c1-5-7(2)13(15)17-11-8(3)6-10-9(4)14(16)18-12(10)11/h7-12H,5-6H2,1-4H3
InChIKeyFIJFXVFTEHQDNN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.16
Rot. Bonds3

About (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate

(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate (PubChem CID 167261908) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate
PubChem CID167261908
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(C)CC2C(C)C(=O)OC21
InChIInChI=1S/C14H22O4/c1-5-7(2)13(15)17-11-8(3)6-10-9(4)14(16)18-12(10)11/h7-12H,5-6H2,1-4H3
InChIKeyFIJFXVFTEHQDNN-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate?
The IUPAC name of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate (CID 167261908) is (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate.
What is the SMILES notation for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate?
The canonical SMILES for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate is CCC(C)C(=O)OC1C(C)CC2C(C)C(=O)OC21.
What is the InChIKey of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate?
The InChIKey is FIJFXVFTEHQDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-7(2)13(15)17-11-8(3)6-10-9(4)14(16)18-12(10)11/h7-12H,5-6H2,1-4H3.
What are the key properties of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate?
(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methylbutanoate is sourced from PubChem (CID 167261908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).