2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate

C15H30O5 — CID 174947748

IUPAC2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate
SMILESCCCOC(=O)CCC.CCOC(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H16O3.C7H14O2/c1-5-11-6(7(9)10)8(2,3)4;1-3-5-7(8)9-6-4-2/h6H,5H2,1-4H3,(H,9,10);3-6H2,1-2H3
InChIKeyTWLBROMSHCUVRU-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.26
Rot. Bonds7

About 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate

2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate (PubChem CID 174947748) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate.

Molecular Properties

Compound Name2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate
PubChem CID174947748
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate
SMILESCCCOC(=O)CCC.CCOC(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H16O3.C7H14O2/c1-5-11-6(7(9)10)8(2,3)4;1-3-5-7(8)9-6-4-2/h6H,5H2,1-4H3,(H,9,10);3-6H2,1-2H3
InChIKeyTWLBROMSHCUVRU-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methane;propyl butanoate
CID 157187060
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
2-butanoyloxyethyl butanoate;methane
CID 161018761
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-carboxyoxyethyl butanoate
CID 140975603
3-ethoxy-4,4-dimethylpentan-2-one
CID 83225226
propyl butanoate;tridecane-1,13-diol
CID 175114899
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate?
The IUPAC name of 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate (CID 174947748) is 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate.
What is the SMILES notation for 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate?
The canonical SMILES for 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate is CCCOC(=O)CCC.CCOC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate?
The InChIKey is TWLBROMSHCUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.C7H14O2/c1-5-11-6(7(9)10)8(2,3)4;1-3-5-7(8)9-6-4-2/h6H,5H2,1-4H3,(H,9,10);3-6H2,1-2H3.
What are the key properties of 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate?
2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate has a molecular weight of 290.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-dimethylbutanoic acid;propyl butanoate is sourced from PubChem (CID 174947748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).