2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate

C15H27O4- — CID 57359530

IUPAC2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate
SMILESCCCCC1(CC)COC(C)(C(CC)C(=O)[O-])OC1
InChIInChI=1S/C15H28O4/c1-5-8-9-15(7-3)10-18-14(4,19-11-15)12(6-2)13(16)17/h12H,5-11H2,1-4H3,(H,16,17)/p-1
InChIKeySSNFDEPJYFWCFP-UHFFFAOYSA-M
MW271.38 g/mol
LogP2.11
Rot. Bonds7

About 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate

2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate (PubChem CID 57359530) has the molecular formula C15H27O4- and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate.

Molecular Properties

Compound Name2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate
PubChem CID57359530
Molecular FormulaC15H27O4-
Molecular Weight271.38 g/mol
Exact Mass271.19
IUPAC Name2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate
SMILESCCCCC1(CC)COC(C)(C(CC)C(=O)[O-])OC1
InChIInChI=1S/C15H28O4/c1-5-8-9-15(7-3)10-18-14(4,19-11-15)12(6-2)13(16)17/h12H,5-11H2,1-4H3,(H,16,17)/p-1
InChIKeySSNFDEPJYFWCFP-UHFFFAOYSA-M
XLogP2.11
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
CID 15181700
1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002154
5-butyl-5-ethyl-2-methyl-1,3,2-dioxaborinane
CID 140802598
5-butyl-2-chloro-5-ethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 154088064
2-bromo-5-butyl-5-ethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 154089872
5,5-dibutyl-1,3-dioxane
CID 139570230
2-hexyloxirane-2-carboxylate
CID 18406129
2-ethylhexanoate;bis(nickel(2+));acetate
CID 19733896
2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate
CID 138394549
2-methyl-2-pentyloxirane
CID 559073
dipotassium;cobalt(2+);bis(2-ethylhexanoate);diacetate
CID 20539845
6-(3-butyloxetan-3-yl)hexan-1-ol
CID 68636171

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate?
The IUPAC name of 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate (CID 57359530) is 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate.
What is the SMILES notation for 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate?
The canonical SMILES for 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate is CCCCC1(CC)COC(C)(C(CC)C(=O)[O-])OC1.
What is the InChIKey of 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate?
The InChIKey is SSNFDEPJYFWCFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O4/c1-5-8-9-15(7-3)10-18-14(4,19-11-15)12(6-2)13(16)17/h12H,5-11H2,1-4H3,(H,16,17)/p-1.
What are the key properties of 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate?
2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate has a molecular weight of 271.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate is sourced from PubChem (CID 57359530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).