3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate

C14H26O5 — CID 91691614

IUPAC3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
SMILESCC(C)CCOC(=O)COCC(=O)OCCC(C)C
InChIInChI=1S/C14H26O5/c1-11(2)5-7-18-13(15)9-17-10-14(16)19-8-6-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyVHLRPBPTMORZJG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.18
Rot. Bonds10

About 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate

3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate (PubChem CID 91691614) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
PubChem CID91691614
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
SMILESCC(C)CCOC(=O)COCC(=O)OCCC(C)C
InChIInChI=1S/C14H26O5/c1-11(2)5-7-18-13(15)9-17-10-14(16)19-8-6-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyVHLRPBPTMORZJG-UHFFFAOYSA-N
XLogP2.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate?
The IUPAC name of 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate (CID 91691614) is 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate?
The canonical SMILES for 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate is CC(C)CCOC(=O)COCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate?
The InChIKey is VHLRPBPTMORZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-11(2)5-7-18-13(15)9-17-10-14(16)19-8-6-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate?
3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate has a molecular weight of 274.36 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91691614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).