5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one

C15H26O2 — CID 58336675

IUPAC5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one
SMILESCCCCCC1OC(=O)C(C(C)(C)C)=CC1C
InChIInChI=1S/C15H26O2/c1-6-7-8-9-13-11(2)10-12(14(16)17-13)15(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyMKWJROKQKQNBOG-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds4

About 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one

5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one (PubChem CID 58336675) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one
PubChem CID58336675
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one
SMILESCCCCCC1OC(=O)C(C(C)(C)C)=CC1C
InChIInChI=1S/C15H26O2/c1-6-7-8-9-13-11(2)10-12(14(16)17-13)15(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyMKWJROKQKQNBOG-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one (CID 58336675) is 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one is CCCCCC1OC(=O)C(C(C)(C)C)=CC1C.
What is the InChIKey of 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one?
The InChIKey is MKWJROKQKQNBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-7-8-9-13-11(2)10-12(14(16)17-13)15(3,4)5/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one?
5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one has a molecular weight of 238.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-2-pentyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 58336675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).