dipropan-2-yl 2-but-3-en-2-ylpropanedioate

C13H22O4 — CID 103972646

IUPACdipropan-2-yl 2-but-3-en-2-ylpropanedioate
SMILESC=CC(C)C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-7-10(6)11(12(14)16-8(2)3)13(15)17-9(4)5/h7-11H,1H2,2-6H3
InChIKeyPFTPQYTXFTZZLE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About dipropan-2-yl 2-but-3-en-2-ylpropanedioate

dipropan-2-yl 2-but-3-en-2-ylpropanedioate (PubChem CID 103972646) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dipropan-2-yl 2-but-3-en-2-ylpropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-but-3-en-2-ylpropanedioate
PubChem CID103972646
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedipropan-2-yl 2-but-3-en-2-ylpropanedioate
SMILESC=CC(C)C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-7-10(6)11(12(14)16-8(2)3)13(15)17-9(4)5/h7-11H,1H2,2-6H3
InChIKeyPFTPQYTXFTZZLE-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 2-but-3-en-2-ylpropanedioate 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 dipropan-2-yl 2-but-3-en-2-ylpropanedioate?
The IUPAC name of dipropan-2-yl 2-but-3-en-2-ylpropanedioate (CID 103972646) is dipropan-2-yl 2-but-3-en-2-ylpropanedioate.
What is the SMILES notation for dipropan-2-yl 2-but-3-en-2-ylpropanedioate?
The canonical SMILES for dipropan-2-yl 2-but-3-en-2-ylpropanedioate is C=CC(C)C(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-but-3-en-2-ylpropanedioate?
The InChIKey is PFTPQYTXFTZZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-10(6)11(12(14)16-8(2)3)13(15)17-9(4)5/h7-11H,1H2,2-6H3.
What are the key properties of dipropan-2-yl 2-but-3-en-2-ylpropanedioate?
dipropan-2-yl 2-but-3-en-2-ylpropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-but-3-en-2-ylpropanedioate is sourced from PubChem (CID 103972646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).