(4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate

C14H24O4 — CID 559064

IUPAC(4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate
SMILESCCCCC1C(=O)OC(C)C1OC(=O)CC(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-11-13(10(4)17-14(11)16)18-12(15)8-9(2)3/h9-11,13H,5-8H2,1-4H3
InChIKeyPCOOFQWEKVUBNN-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds6

About (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate

(4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate (PubChem CID 559064) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate
PubChem CID559064
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate
SMILESCCCCC1C(=O)OC(C)C1OC(=O)CC(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-11-13(10(4)17-14(11)16)18-12(15)8-9(2)3/h9-11,13H,5-8H2,1-4H3
InChIKeyPCOOFQWEKVUBNN-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate?
The IUPAC name of (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate (CID 559064) is (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate.
What is the SMILES notation for (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate?
The canonical SMILES for (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate is CCCCC1C(=O)OC(C)C1OC(=O)CC(C)C.
What is the InChIKey of (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate?
The InChIKey is PCOOFQWEKVUBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-7-11-13(10(4)17-14(11)16)18-12(15)8-9(2)3/h9-11,13H,5-8H2,1-4H3.
What are the key properties of (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate?
(4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-methyl-5-oxooxolan-3-yl) 3-methylbutanoate is sourced from PubChem (CID 559064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).