3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate

C13H24O3 — CID 78863605

IUPAC3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
SMILESCC(C)(C)CCOC(=O)CCC1CCCO1
InChIInChI=1S/C13H24O3/c1-13(2,3)8-10-16-12(14)7-6-11-5-4-9-15-11/h11H,4-10H2,1-3H3
InChIKeyACZLSEFDEPBKAP-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds5

About 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate

3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate (PubChem CID 78863605) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
PubChem CID78863605
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
SMILESCC(C)(C)CCOC(=O)CCC1CCCO1
InChIInChI=1S/C13H24O3/c1-13(2,3)8-10-16-12(14)7-6-11-5-4-9-15-11/h11H,4-10H2,1-3H3
InChIKeyACZLSEFDEPBKAP-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one
CID 116747011
3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
propyl 4-(oxan-2-yl)butanoate
CID 142409064
3-phenylpropyl 3-(oxolan-2-yl)propanoate
CID 78859306
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
2-(aminomethyl)-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 106487285
tert-butyl 2-[methyl-[3-[(2R)-oxolan-2-yl]propanoyl]amino]acetate
CID 100668130
methyl 3-[3,3-dimethylbutyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964574
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806
4-oxopentyl 2-(oxolan-2-yl)acetate
CID 78875192

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate?
The IUPAC name of 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate (CID 78863605) is 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate?
The canonical SMILES for 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate is CC(C)(C)CCOC(=O)CCC1CCCO1.
What is the InChIKey of 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate?
The InChIKey is ACZLSEFDEPBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-13(2,3)8-10-16-12(14)7-6-11-5-4-9-15-11/h11H,4-10H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate?
3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 78863605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).