4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one

C14H22O2 — CID 18970429

IUPAC4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one
SMILESCc1cc(CC(C)CC(C)(C)C)oc(=O)c1
InChIInChI=1S/C14H22O2/c1-10-6-12(16-13(15)8-10)7-11(2)9-14(3,4)5/h6,8,11H,7,9H2,1-5H3
InChIKeyLMCDKONPVQNISE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.56
Rot. Bonds3

About 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one

4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one (PubChem CID 18970429) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one
PubChem CID18970429
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one
SMILESCc1cc(CC(C)CC(C)(C)C)oc(=O)c1
InChIInChI=1S/C14H22O2/c1-10-6-12(16-13(15)8-10)7-11(2)9-14(3,4)5/h6,8,11H,7,9H2,1-5H3
InChIKeyLMCDKONPVQNISE-UHFFFAOYSA-N
XLogP3.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one?
The IUPAC name of 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one (CID 18970429) is 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one.
What is the SMILES notation for 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one?
The canonical SMILES for 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one is Cc1cc(CC(C)CC(C)(C)C)oc(=O)c1.
What is the InChIKey of 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one?
The InChIKey is LMCDKONPVQNISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-6-12(16-13(15)8-10)7-11(2)9-14(3,4)5/h6,8,11H,7,9H2,1-5H3.
What are the key properties of 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one?
4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one is sourced from PubChem (CID 18970429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).