3-methylbutyl acetate;propyl 2,2-dimethylpropanoate

C15H30O4 — CID 174975748

IUPAC3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
SMILESCC(=O)OCCC(C)C.CCCOC(=O)C(C)(C)C
InChIInChI=1S/C8H16O2.C7H14O2/c1-5-6-10-7(9)8(2,3)4;1-6(2)4-5-9-7(3)8/h5-6H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyBQMDRJJROGIXFE-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.58
Rot. Bonds5

About 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate

3-methylbutyl acetate;propyl 2,2-dimethylpropanoate (PubChem CID 174975748) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
PubChem CID174975748
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name3-methylbutyl acetate;propyl 2,2-dimethylpropanoate
SMILESCC(=O)OCCC(C)C.CCCOC(=O)C(C)(C)C
InChIInChI=1S/C8H16O2.C7H14O2/c1-5-6-10-7(9)8(2,3)4;1-6(2)4-5-9-7(3)8/h5-6H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyBQMDRJJROGIXFE-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

heptane;3-methylbutyl acetate
CID 89407384
3-methylbutyl acetate;oxophosphanium
CID 159706016
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
butan-1-ol;3-methylbutyl acetate
CID 159919407
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
propyl acetate;hydrate
CID 122690555
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate (CID 174975748) is 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate is CC(=O)OCCC(C)C.CCCOC(=O)C(C)(C)C.
What is the InChIKey of 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate?
The InChIKey is BQMDRJJROGIXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C7H14O2/c1-5-6-10-7(9)8(2,3)4;1-6(2)4-5-9-7(3)8/h5-6H2,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate?
3-methylbutyl acetate;propyl 2,2-dimethylpropanoate has a molecular weight of 274.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl acetate;propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174975748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).