diethyl 2-propan-2-ylpropanedioate

C10H18O4 — CID 12966

IUPACdiethyl 2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
InChIKeyBYQFBFWERHXONI-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.38
Rot. Bonds5

About diethyl 2-propan-2-ylpropanedioate

diethyl 2-propan-2-ylpropanedioate (PubChem CID 12966) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is diethyl 2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-propan-2-ylpropanedioate
PubChem CID12966
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namediethyl 2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
InChIKeyBYQFBFWERHXONI-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-acetoxy-2-methylbutyrate
CID 263620
Butyl ethyl malonate
CID 5140436
Isoamyl acetoacetate
CID 61296
Diethyl ethylmalonate
CID 8610
Diethyl methylmalonate
CID 11857
Diethyl diethylmalonate
CID 66165
Triethyl ethane-1,1,2-tricarboxylate
CID 81961
1,3-Diethyl 2-acetylpropanedioate
CID 136365
Diethyl isobutylmalonate
CID 25047
Diethyl 2-Propynylmalonate
CID 28835
Diethyl (1-methylpropyl)malonate
CID 78940
Triethyl methanetricarboxylate
CID 80471

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-propan-2-ylpropanedioate (CID 12966) is diethyl 2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-propan-2-ylpropanedioate is CCOC(=O)C(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-propan-2-ylpropanedioate?
The InChIKey is BYQFBFWERHXONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2-propan-2-ylpropanedioate?
diethyl 2-propan-2-ylpropanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propan-2-ylpropanedioate is sourced from PubChem (CID 12966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).