5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate

C13H22O4 — CID 91694559

IUPAC5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCC
InChIInChI=1S/C13H22O4/c1-4-9-16-12(14)6-5-7-13(15)17-10-8-11(2)3/h2,4-10H2,1,3H3
InChIKeyDAJRVANLOXSFDT-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds9

About 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate

5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate (PubChem CID 91694559) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate
PubChem CID91694559
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCC
InChIInChI=1S/C13H22O4/c1-4-9-16-12(14)6-5-7-13(15)17-10-8-11(2)3/h2,4-10H2,1,3H3
InChIKeyDAJRVANLOXSFDT-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate (CID 91694559) is 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCCC.
What is the InChIKey of 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate?
The InChIKey is DAJRVANLOXSFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-9-16-12(14)6-5-7-13(15)17-10-8-11(2)3/h2,4-10H2,1,3H3.
What are the key properties of 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate?
5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbut-3-enyl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91694559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).