[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate

C14H24O4 — CID 172693361

IUPAC[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@]1(C)COC2(CCCCC2)O1
InChIInChI=1S/C14H24O4/c1-4-11(2)12(15)17-13(3)10-16-14(18-13)8-6-5-7-9-14/h11H,4-10H2,1-3H3/t11?,13-/m1/s1
InChIKeyBZFNOMABHZSABC-GLGOKHISSA-N
MW256.34 g/mol
LogP3.00
Rot. Bonds3

About [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate

[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate (PubChem CID 172693361) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
PubChem CID172693361
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@]1(C)COC2(CCCCC2)O1
InChIInChI=1S/C14H24O4/c1-4-11(2)12(15)17-13(3)10-16-14(18-13)8-6-5-7-9-14/h11H,4-10H2,1-3H3/t11?,13-/m1/s1
InChIKeyBZFNOMABHZSABC-GLGOKHISSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
CID 122644604
[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
CID 172546319
[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 122644606
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 10560108
(1,2,2,5-tetramethylcyclopentyl) 2-methylbutanoate
CID 18731038
2-methyl-3-(2-methyloxan-2-yl)oxypropanoic acid
CID 139751509
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
2-methyl-1-(2-methyl-1,3-dioxan-2-yl)butan-1-one
CID 130457394
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate?
The IUPAC name of [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate (CID 172693361) is [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate?
The canonical SMILES for [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@]1(C)COC2(CCCCC2)O1.
What is the InChIKey of [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate?
The InChIKey is BZFNOMABHZSABC-GLGOKHISSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-11(2)12(15)17-13(3)10-16-14(18-13)8-6-5-7-9-14/h11H,4-10H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate?
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate has a molecular weight of 256.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 172693361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).