dipropyl propanedioate

C9H16O4 — CID 517959

IUPACdipropyl propanedioate
SMILESCCCOC(=O)CC(=O)OCCC
InChIInChI=1S/C9H16O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-7H2,1-2H3
InChIKeyLWIWFCDNJNZEKB-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds6

About dipropyl propanedioate

dipropyl propanedioate (PubChem CID 517959) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is dipropyl propanedioate.

Molecular Properties

Compound Namedipropyl propanedioate
PubChem CID517959
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namedipropyl propanedioate
SMILESCCCOC(=O)CC(=O)OCCC
InChIInChI=1S/C9H16O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-7H2,1-2H3
InChIKeyLWIWFCDNJNZEKB-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of dipropyl propanedioate?
The IUPAC name of dipropyl propanedioate (CID 517959) is dipropyl propanedioate.
What is the SMILES notation for dipropyl propanedioate?
The canonical SMILES for dipropyl propanedioate is CCCOC(=O)CC(=O)OCCC.
What is the InChIKey of dipropyl propanedioate?
The InChIKey is LWIWFCDNJNZEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-7H2,1-2H3.
What are the key properties of dipropyl propanedioate?
dipropyl propanedioate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl propanedioate is sourced from PubChem (CID 517959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).