4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one

C18H26O4 — CID 54731889

IUPAC4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)CCC2C(C)CCCC2(C)C)c(=O)o1
InChIInChI=1S/C18H26O4/c1-11-6-5-9-18(3,4)13(11)7-8-14(19)16-15(20)10-12(2)22-17(16)21/h10-11,13,20H,5-9H2,1-4H3
InChIKeyHAJKRXWSUQCICK-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.08
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one

4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one (PubChem CID 54731889) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one
PubChem CID54731889
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)CCC2C(C)CCCC2(C)C)c(=O)o1
InChIInChI=1S/C18H26O4/c1-11-6-5-9-18(3,4)13(11)7-8-14(19)16-15(20)10-12(2)22-17(16)21/h10-11,13,20H,5-9H2,1-4H3
InChIKeyHAJKRXWSUQCICK-UHFFFAOYSA-N
XLogP4.08
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one (CID 54731889) is 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one is Cc1cc(O)c(C(=O)CCC2C(C)CCCC2(C)C)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one?
The InChIKey is HAJKRXWSUQCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-6-5-9-18(3,4)13(11)7-8-14(19)16-15(20)10-12(2)22-17(16)21/h10-11,13,20H,5-9H2,1-4H3.
What are the key properties of 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one has a molecular weight of 306.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one is sourced from PubChem (CID 54731889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).