dipropyl 2-propylpropanedioate

C12H22O4 — CID 22020716

IUPACdipropyl 2-propylpropanedioate
SMILESCCCOC(=O)C(CCC)C(=O)OCCC
InChIInChI=1S/C12H22O4/c1-4-7-10(11(13)15-8-5-2)12(14)16-9-6-3/h10H,4-9H2,1-3H3
InChIKeyYGKQXHWSHUJSIN-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About dipropyl 2-propylpropanedioate

dipropyl 2-propylpropanedioate (PubChem CID 22020716) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dipropyl 2-propylpropanedioate.

Molecular Properties

Compound Namedipropyl 2-propylpropanedioate
PubChem CID22020716
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedipropyl 2-propylpropanedioate
SMILESCCCOC(=O)C(CCC)C(=O)OCCC
InChIInChI=1S/C12H22O4/c1-4-7-10(11(13)15-8-5-2)12(14)16-9-6-3/h10H,4-9H2,1-3H3
InChIKeyYGKQXHWSHUJSIN-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropyl 2-propylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-propylpropanedioate?
The IUPAC name of dipropyl 2-propylpropanedioate (CID 22020716) is dipropyl 2-propylpropanedioate.
What is the SMILES notation for dipropyl 2-propylpropanedioate?
The canonical SMILES for dipropyl 2-propylpropanedioate is CCCOC(=O)C(CCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-propylpropanedioate?
The InChIKey is YGKQXHWSHUJSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-10(11(13)15-8-5-2)12(14)16-9-6-3/h10H,4-9H2,1-3H3.
What are the key properties of dipropyl 2-propylpropanedioate?
dipropyl 2-propylpropanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-propylpropanedioate is sourced from PubChem (CID 22020716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).