[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate

C14H24O4 — CID 58797949

IUPAC[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate
SMILESCCC(=O)CC1OC(OC(C)=O)C[C@@H](C)C1(C)C
InChIInChI=1S/C14H24O4/c1-6-11(16)8-12-14(4,5)9(2)7-13(18-12)17-10(3)15/h9,12-13H,6-8H2,1-5H3/t9-,12?,13?/m1/s1
InChIKeyCNKAXJQBRDQBKP-UHEGKEBESA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds4

About [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate

[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate (PubChem CID 58797949) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate
PubChem CID58797949
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate
SMILESCCC(=O)CC1OC(OC(C)=O)C[C@@H](C)C1(C)C
InChIInChI=1S/C14H24O4/c1-6-11(16)8-12-14(4,5)9(2)7-13(18-12)17-10(3)15/h9,12-13H,6-8H2,1-5H3/t9-,12?,13?/m1/s1
InChIKeyCNKAXJQBRDQBKP-UHEGKEBESA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate?
The IUPAC name of [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate (CID 58797949) is [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate.
What is the SMILES notation for [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate?
The canonical SMILES for [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate is CCC(=O)CC1OC(OC(C)=O)C[C@@H](C)C1(C)C.
What is the InChIKey of [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate?
The InChIKey is CNKAXJQBRDQBKP-UHEGKEBESA-N. The full InChI is InChI=1S/C14H24O4/c1-6-11(16)8-12-14(4,5)9(2)7-13(18-12)17-10(3)15/h9,12-13H,6-8H2,1-5H3/t9-,12?,13?/m1/s1.
What are the key properties of [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate?
[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate is sourced from PubChem (CID 58797949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).