[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate

C14H24O4 — CID 10801075

IUPAC[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(=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/t10-,11-,13+/m1/s1
InChIKeyPCOOFQWEKVUBNN-WZRBSPASSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds6

About [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate

[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate (PubChem CID 10801075) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
PubChem CID10801075
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
SMILESCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(=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/t10-,11-,13+/m1/s1
InChIKeyPCOOFQWEKVUBNN-WZRBSPASSA-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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Related Compounds

[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
CID 53381130
[(6S,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 89282009
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 10006824
[8-butyl-3-[[2-hydroxy-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]benzoyl]amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 18682170
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 11755913
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate
CID 162896065
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
CID 161362279
(2-methyl-4-octadeca-3,6,9,12,15-pentaenyl-5-oxooxolan-3-yl) acetate
CID 74052807
[(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 163000686
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 10075804
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate (CID 10801075) is [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate is CCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
The InChIKey is PCOOFQWEKVUBNN-WZRBSPASSA-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/t10-,11-,13+/m1/s1.
What are the key properties of [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate?
[(2R,3R,4R)-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 [(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 10801075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).