3,3,5-trimethyl-2H-pyran-6-one

C8H12O2 — CID 522562

IUPAC3,3,5-trimethyl-2H-pyran-6-one
SMILESCC1=CC(C)(C)COC1=O
InChIInChI=1S/C8H12O2/c1-6-4-8(2,3)5-10-7(6)9/h4H,5H2,1-3H3
InChIKeyQQKORHIXEIINLR-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds

About 3,3,5-trimethyl-2H-pyran-6-one

3,3,5-trimethyl-2H-pyran-6-one (PubChem CID 522562) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3,3,5-trimethyl-2H-pyran-6-one.

Molecular Properties

Compound Name3,3,5-trimethyl-2H-pyran-6-one
PubChem CID522562
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3,3,5-trimethyl-2H-pyran-6-one
SMILESCC1=CC(C)(C)COC1=O
InChIInChI=1S/C8H12O2/c1-6-4-8(2,3)5-10-7(6)9/h4H,5H2,1-3H3
InChIKeyQQKORHIXEIINLR-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2,3-Anhydromevalonic acid
CID 557445
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
3,5-Dimethylfuran-2(5H)-one
CID 318158
2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
CID 12550535
2-Pentenedioic acid, 1,5-diethyl ester
CID 637576
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Geranyl Angelate
CID 38988903

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-2H-pyran-6-one?
The IUPAC name of 3,3,5-trimethyl-2H-pyran-6-one (CID 522562) is 3,3,5-trimethyl-2H-pyran-6-one.
What is the SMILES notation for 3,3,5-trimethyl-2H-pyran-6-one?
The canonical SMILES for 3,3,5-trimethyl-2H-pyran-6-one is CC1=CC(C)(C)COC1=O.
What is the InChIKey of 3,3,5-trimethyl-2H-pyran-6-one?
The InChIKey is QQKORHIXEIINLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-4-8(2,3)5-10-7(6)9/h4H,5H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-2H-pyran-6-one?
3,3,5-trimethyl-2H-pyran-6-one has a molecular weight of 140.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-2H-pyran-6-one is sourced from PubChem (CID 522562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).