propan-2-yl 2-(oxane-4-carbonyl)butanoate

C13H22O4 — CID 23144042

IUPACpropan-2-yl 2-(oxane-4-carbonyl)butanoate
SMILESCCC(C(=O)OC(C)C)C(=O)C1CCOCC1
InChIInChI=1S/C13H22O4/c1-4-11(13(15)17-9(2)3)12(14)10-5-7-16-8-6-10/h9-11H,4-8H2,1-3H3
InChIKeyYBQAVKDPGOMGTC-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds5

About propan-2-yl 2-(oxane-4-carbonyl)butanoate

propan-2-yl 2-(oxane-4-carbonyl)butanoate (PubChem CID 23144042) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is propan-2-yl 2-(oxane-4-carbonyl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(oxane-4-carbonyl)butanoate
PubChem CID23144042
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namepropan-2-yl 2-(oxane-4-carbonyl)butanoate
SMILESCCC(C(=O)OC(C)C)C(=O)C1CCOCC1
InChIInChI=1S/C13H22O4/c1-4-11(13(15)17-9(2)3)12(14)10-5-7-16-8-6-10/h9-11H,4-8H2,1-3H3
InChIKeyYBQAVKDPGOMGTC-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
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 propan-2-yl 2-(oxane-4-carbonyl)butanoate?
The IUPAC name of propan-2-yl 2-(oxane-4-carbonyl)butanoate (CID 23144042) is propan-2-yl 2-(oxane-4-carbonyl)butanoate.
What is the SMILES notation for propan-2-yl 2-(oxane-4-carbonyl)butanoate?
The canonical SMILES for propan-2-yl 2-(oxane-4-carbonyl)butanoate is CCC(C(=O)OC(C)C)C(=O)C1CCOCC1.
What is the InChIKey of propan-2-yl 2-(oxane-4-carbonyl)butanoate?
The InChIKey is YBQAVKDPGOMGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-11(13(15)17-9(2)3)12(14)10-5-7-16-8-6-10/h9-11H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(oxane-4-carbonyl)butanoate?
propan-2-yl 2-(oxane-4-carbonyl)butanoate has a molecular weight of 242.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(oxane-4-carbonyl)butanoate is sourced from PubChem (CID 23144042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).