5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate

C12H22O4 — CID 18721111

IUPAC5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCOC(=O)C(CC)CC(C)(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-6-9(10(13)16-7-2)8-12(3,4)11(14)15-5/h9H,6-8H2,1-5H3
InChIKeyXFVODRIJDCKJRT-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds6

About 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate

5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 18721111) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate
PubChem CID18721111
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCOC(=O)C(CC)CC(C)(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-6-9(10(13)16-7-2)8-12(3,4)11(14)15-5/h9H,6-8H2,1-5H3
InChIKeyXFVODRIJDCKJRT-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate (CID 18721111) is 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate is CCOC(=O)C(CC)CC(C)(C)C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is XFVODRIJDCKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-9(10(13)16-7-2)8-12(3,4)11(14)15-5/h9H,6-8H2,1-5H3.
What are the key properties of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 18721111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).