ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate

C17H28O5 — CID 91141003

IUPACethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate
SMILESCCCCCC1C(=O)C(=O)OC1(CCCCC)C(=O)OCC
InChIInChI=1S/C17H28O5/c1-4-7-9-11-13-14(18)15(19)22-17(13,12-10-8-5-2)16(20)21-6-3/h13H,4-12H2,1-3H3
InChIKeyCKLKEVKDGHMZNS-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.19
Rot. Bonds10

About ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate

ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate (PubChem CID 91141003) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate
PubChem CID91141003
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Nameethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate
SMILESCCCCCC1C(=O)C(=O)OC1(CCCCC)C(=O)OCC
InChIInChI=1S/C17H28O5/c1-4-7-9-11-13-14(18)15(19)22-17(13,12-10-8-5-2)16(20)21-6-3/h13H,4-12H2,1-3H3
InChIKeyCKLKEVKDGHMZNS-UHFFFAOYSA-N
XLogP3.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate?
The IUPAC name of ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate (CID 91141003) is ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate?
The canonical SMILES for ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate is CCCCCC1C(=O)C(=O)OC1(CCCCC)C(=O)OCC.
What is the InChIKey of ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate?
The InChIKey is CKLKEVKDGHMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-7-9-11-13-14(18)15(19)22-17(13,12-10-8-5-2)16(20)21-6-3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate?
ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dioxo-2,3-dipentyloxolane-2-carboxylate is sourced from PubChem (CID 91141003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).