dimethyl 2-ethyl-2,4,4-trimethylpentanedioate

C12H22O4 — CID 22942692

IUPACdimethyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-7-12(4,10(14)16-6)8-11(2,3)9(13)15-5/h7-8H2,1-6H3
InChIKeyBYZNBIBUPWAPSQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds5

About dimethyl 2-ethyl-2,4,4-trimethylpentanedioate

dimethyl 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 22942692) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID22942692
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-7-12(4,10(14)16-6)8-11(2,3)9(13)15-5/h7-8H2,1-6H3
InChIKeyBYZNBIBUPWAPSQ-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 dimethyl 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of dimethyl 2-ethyl-2,4,4-trimethylpentanedioate (CID 22942692) is dimethyl 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for dimethyl 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for dimethyl 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is BYZNBIBUPWAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-12(4,10(14)16-6)8-11(2,3)9(13)15-5/h7-8H2,1-6H3.
What are the key properties of dimethyl 2-ethyl-2,4,4-trimethylpentanedioate?
dimethyl 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 22942692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).