ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate

C13H24O4 — CID 101053659

IUPACethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate
SMILESC=C(C[C@@H](OCOC)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H24O4/c1-7-16-12(14)10(2)8-11(13(3,4)5)17-9-15-6/h11H,2,7-9H2,1,3-6H3/t11-/m1/s1
InChIKeyXIZHSHBBZLITRG-LLVKDONJSA-N
MW244.33 g/mol
LogP2.53
Rot. Bonds7

About ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate

ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate (PubChem CID 101053659) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate
PubChem CID101053659
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate
SMILESC=C(C[C@@H](OCOC)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H24O4/c1-7-16-12(14)10(2)8-11(13(3,4)5)17-9-15-6/h11H,2,7-9H2,1,3-6H3/t11-/m1/s1
InChIKeyXIZHSHBBZLITRG-LLVKDONJSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate?
The IUPAC name of ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate (CID 101053659) is ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate?
The canonical SMILES for ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate is C=C(C[C@@H](OCOC)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate?
The InChIKey is XIZHSHBBZLITRG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-16-12(14)10(2)8-11(13(3,4)5)17-9-15-6/h11H,2,7-9H2,1,3-6H3/t11-/m1/s1.
What are the key properties of ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate?
ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate has a molecular weight of 244.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate is sourced from PubChem (CID 101053659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).