diethyl 2-propylpropanedioate

C10H18O4 — CID 16552

IUPACdiethyl 2-propylpropanedioate
SMILESCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
InChIKeyGRRSDGHTSMJICM-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds6

About diethyl 2-propylpropanedioate

diethyl 2-propylpropanedioate (PubChem CID 16552) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is diethyl 2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-propylpropanedioate
PubChem CID16552
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namediethyl 2-propylpropanedioate
SMILESCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
InChIKeyGRRSDGHTSMJICM-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
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 4-methylpentanoate
CID 117477
Ethyl 2-methylpentanoate
CID 62902
Diethyl ethylmalonate
CID 8610
Diethyl 1,1-cyclobutanedicarboxylate
CID 77410
Diethyl dipropylmalonate
CID 80168
Diethyl butylmethylmalonate
CID 41326
Diethyl butylmalonate
CID 67244
Diethyl isopentylmalonate
CID 79384
Diethyl isobutylmalonate
CID 25047
Butyl 2-methylpentanoate
CID 95539
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588
4-Methylpentyl 4-methylvalerate
CID 88168807

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propylpropanedioate?
The IUPAC name of diethyl 2-propylpropanedioate (CID 16552) is diethyl 2-propylpropanedioate.
What is the SMILES notation for diethyl 2-propylpropanedioate?
The canonical SMILES for diethyl 2-propylpropanedioate is CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-propylpropanedioate?
The InChIKey is GRRSDGHTSMJICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3.
What are the key properties of diethyl 2-propylpropanedioate?
diethyl 2-propylpropanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propylpropanedioate is sourced from PubChem (CID 16552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).