(4-methoxy-2-methylbutyl) 4-oxopentanoate

C11H20O4 — CID 18345462

IUPAC(4-methoxy-2-methylbutyl) 4-oxopentanoate
SMILESCOCCC(C)COC(=O)CCC(C)=O
InChIInChI=1S/C11H20O4/c1-9(6-7-14-3)8-15-11(13)5-4-10(2)12/h9H,4-8H2,1-3H3
InChIKeyXNFGWNXGJZCABA-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.57
Rot. Bonds8

About (4-methoxy-2-methylbutyl) 4-oxopentanoate

(4-methoxy-2-methylbutyl) 4-oxopentanoate (PubChem CID 18345462) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (4-methoxy-2-methylbutyl) 4-oxopentanoate.

Molecular Properties

Compound Name(4-methoxy-2-methylbutyl) 4-oxopentanoate
PubChem CID18345462
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(4-methoxy-2-methylbutyl) 4-oxopentanoate
SMILESCOCCC(C)COC(=O)CCC(C)=O
InChIInChI=1S/C11H20O4/c1-9(6-7-14-3)8-15-11(13)5-4-10(2)12/h9H,4-8H2,1-3H3
InChIKeyXNFGWNXGJZCABA-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
bis(4-methoxybutyl 2-methyl-4-oxopentanoate);bis((4-methoxy-2-methylbutyl) 4-oxopentanoate);bis(4-methoxypentyl 4-oxopentanoate)
CID 158644846
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047
6-methoxyhexyl 4-oxopentanoate
CID 89458517
bis(2-methylnonyl) butanedioate
CID 87342717
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
2-methoxyethyl 4-oxopentanoate;tris(prop-1-ene)
CID 173476509
2-[2-(2-methoxypropoxy)propoxy]propyl 4-oxopentanoate
CID 88992784
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylbutyl) 4-oxopentanoate?
The IUPAC name of (4-methoxy-2-methylbutyl) 4-oxopentanoate (CID 18345462) is (4-methoxy-2-methylbutyl) 4-oxopentanoate.
What is the SMILES notation for (4-methoxy-2-methylbutyl) 4-oxopentanoate?
The canonical SMILES for (4-methoxy-2-methylbutyl) 4-oxopentanoate is COCCC(C)COC(=O)CCC(C)=O.
What is the InChIKey of (4-methoxy-2-methylbutyl) 4-oxopentanoate?
The InChIKey is XNFGWNXGJZCABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(6-7-14-3)8-15-11(13)5-4-10(2)12/h9H,4-8H2,1-3H3.
What are the key properties of (4-methoxy-2-methylbutyl) 4-oxopentanoate?
(4-methoxy-2-methylbutyl) 4-oxopentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylbutyl) 4-oxopentanoate is sourced from PubChem (CID 18345462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).