(3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate

C14H24O4 — CID 118546503

IUPAC(3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCCC1OC(=O)CC1(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O4/c1-6-8-10-14(5,9-11(15)17-10)18-12(16)13(3,4)7-2/h10H,6-9H2,1-5H3
InChIKeyAWNSKVPXPSSONO-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.84
Rot. Bonds5

About (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate

(3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 118546503) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID118546503
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCCC1OC(=O)CC1(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C14H24O4/c1-6-8-10-14(5,9-11(15)17-10)18-12(16)13(3,4)7-2/h10H,6-9H2,1-5H3
InChIKeyAWNSKVPXPSSONO-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
(+)-Blastmycinone
CID 10999679
3-Octanoyloxy-4-butanolide
CID 14574411
2-(4,4-Diethyl-5-oxooxolan-2-yl)ethyl propanoate
CID 76315754
Ethyl 3-butyl-2-oxotetrahydrofuran-3-carboxylate
CID 253683
[(2S,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
CID 163024625
Ethyl 5-methyl-2-oxo-3-propyltetrahydrofuran-3-carboxylate
CID 3637605
Ethyl 2-(3,3-dimethyloxolan-2-yl)acetate
CID 10241530
methyl 2-methyl-2-[(2R,5S)-5-methyloxolan-2-yl]propanoate
CID 25259468

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate (CID 118546503) is (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate is CCCC1OC(=O)CC1(C)OC(=O)C(C)(C)CC.
What is the InChIKey of (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is AWNSKVPXPSSONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-8-10-14(5,9-11(15)17-10)18-12(16)13(3,4)7-2/h10H,6-9H2,1-5H3.
What are the key properties of (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate?
(3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 256.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-2-propyloxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118546503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).