[3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate

C13H22O4 — CID 101371020

IUPAC[3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate
SMILESCC(=O)OC(CC(C)(C)C)C1OC(=O)CC1C
InChIInChI=1S/C13H22O4/c1-8-6-11(15)17-12(8)10(16-9(2)14)7-13(3,4)5/h8,10,12H,6-7H2,1-5H3
InChIKeyVLVVTUUHXPKONP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds3

About [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate

[3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate (PubChem CID 101371020) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate.

Molecular Properties

Compound Name[3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate
PubChem CID101371020
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate
SMILESCC(=O)OC(CC(C)(C)C)C1OC(=O)CC1C
InChIInChI=1S/C13H22O4/c1-8-6-11(15)17-12(8)10(16-9(2)14)7-13(3,4)5/h8,10,12H,6-7H2,1-5H3
InChIKeyVLVVTUUHXPKONP-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Oxo-5-pentyl-tetrahydro-furan-3-yl)-acetic acid
CID 3242755
Communiol C
CID 10261875
(3S,5S,6S)-Communiol C
CID 11506590
[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
(4,4-Diethyl-5-oxooxolan-2-yl)methyl octanoate
CID 76326637
Pinonic acid methyl ester
CID 12651943
2-Oxopropyl-4-isobutoxymethylbutanolide
CID 13811446
2-Oxopropyl-4-isoamyloxymethylbutanolide
CID 13811447
3-(2-Oxopropyl)-5-(propoxymethyl)oxolan-2-one
CID 13811448
(+/-)-tert-Butyl 2-(5-oxotetrahydrofuran-2-yl)cyclopropanecarboxylate
CID 49831088
Ethyl 3-[3-(2,2-dimethylpropyl)oxiran-2-yl]butanoate
CID 91081094

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate?
The IUPAC name of [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate (CID 101371020) is [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate.
What is the SMILES notation for [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate?
The canonical SMILES for [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate is CC(=O)OC(CC(C)(C)C)C1OC(=O)CC1C.
What is the InChIKey of [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate?
The InChIKey is VLVVTUUHXPKONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8-6-11(15)17-12(8)10(16-9(2)14)7-13(3,4)5/h8,10,12H,6-7H2,1-5H3.
What are the key properties of [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate?
[3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-(3-methyl-5-oxooxolan-2-yl)butyl] acetate is sourced from PubChem (CID 101371020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).