[5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate

C19H30O5 — CID 129205541

IUPAC[5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate
SMILESCCCC(=O)C1=C(OC(=O)CC)CC(C(C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C19H30O5/c1-8-10-12(20)16-13(23-15(21)9-2)11-14(24-17(16)22)19(6,7)18(3,4)5/h14H,8-11H2,1-7H3
InChIKeyKFKOTONIWSFGKA-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.95
Rot. Bonds6

About [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate

[5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate (PubChem CID 129205541) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate.

Molecular Properties

Compound Name[5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate
PubChem CID129205541
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate
SMILESCCCC(=O)C1=C(OC(=O)CC)CC(C(C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C19H30O5/c1-8-10-12(20)16-13(23-15(21)9-2)11-14(24-17(16)22)19(6,7)18(3,4)5/h14H,8-11H2,1-7H3
InChIKeyKFKOTONIWSFGKA-UHFFFAOYSA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate?
The IUPAC name of [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate (CID 129205541) is [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate.
What is the SMILES notation for [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate?
The canonical SMILES for [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate is CCCC(=O)C1=C(OC(=O)CC)CC(C(C)(C)C(C)(C)C)OC1=O.
What is the InChIKey of [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate?
The InChIKey is KFKOTONIWSFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-8-10-12(20)16-13(23-15(21)9-2)11-14(24-17(16)22)19(6,7)18(3,4)5/h14H,8-11H2,1-7H3.
What are the key properties of [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate?
[5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate has a molecular weight of 338.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate is sourced from PubChem (CID 129205541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).