3-O-butyl 1-O-ethyl propanedioate

C9H16O4 — CID 5140436

IUPAC3-O-butyl 1-O-ethyl propanedioate
SMILESCCCCOC(=O)CC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3
InChIKeyIHVVZSPWQJWRDV-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds6

About 3-O-butyl 1-O-ethyl propanedioate

3-O-butyl 1-O-ethyl propanedioate (PubChem CID 5140436) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-O-butyl 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-butyl 1-O-ethyl propanedioate
PubChem CID5140436
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-O-butyl 1-O-ethyl propanedioate
SMILESCCCCOC(=O)CC(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3
InChIKeyIHVVZSPWQJWRDV-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-ethyl propanedioate?
The IUPAC name of 3-O-butyl 1-O-ethyl propanedioate (CID 5140436) is 3-O-butyl 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-butyl 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-butyl 1-O-ethyl propanedioate is CCCCOC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-butyl 1-O-ethyl propanedioate?
The InChIKey is IHVVZSPWQJWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3.
What are the key properties of 3-O-butyl 1-O-ethyl propanedioate?
3-O-butyl 1-O-ethyl 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 3-O-butyl 1-O-ethyl propanedioate is sourced from PubChem (CID 5140436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).