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

C13H24O4 — CID 20750483

IUPAC1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OC
InChIInChI=1S/C13H24O4/c1-7-13(5,11(15)17-8-2)9-12(3,4)10(14)16-6/h7-9H2,1-6H3
InChIKeyRJDJWLJFQJRWOG-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.56
Rot. Bonds6

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

1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20750483) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID20750483
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OC
InChIInChI=1S/C13H24O4/c1-7-13(5,11(15)17-8-2)9-12(3,4)10(14)16-6/h7-9H2,1-6H3
InChIKeyRJDJWLJFQJRWOG-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Dimethyl-pentanedioic acid dimethyl ester
CID 140489
Bis(2-ethylhexyl) glutarate
CID 89482
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314
1,3-Dibutyl 1,3-cyclopentanedicarboxylate
CID 199344
1,5-Dimethyl 2,2-dimethylpentanedioate
CID 83083
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
Ethyl dimethylhexanoate
CID 3024116
5-Ethoxy-3,3-dimethyl-5-oxopentanoic acid
CID 13531593
Diethyl 3,3-dipropylpentanedioate
CID 118366787
Ethyl 4,4-dimethylhexanoate
CID 14271122
Ethyl 3,3-dimethylhexanoate
CID 14302176
Diethyl 2,2,5,5-tetramethylhexanedioate
CID 301523

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate (CID 20750483) is 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate is CCOC(=O)C(C)(CC)CC(C)(C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is RJDJWLJFQJRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-13(5,11(15)17-8-2)9-12(3,4)10(14)16-6/h7-9H2,1-6H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20750483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).