5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one

C21H40O2 — CID 567149

IUPAC5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC(=O)O1
InChIInChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3
InChIKeyLGWNRNDWDZHUNP-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.52
Rot. Bonds12

About 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one

5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one (PubChem CID 567149) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one.

Molecular Properties

Compound Name5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one
PubChem CID567149
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC(=O)O1
InChIInChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3
InChIKeyLGWNRNDWDZHUNP-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one?
The IUPAC name of 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one (CID 567149) is 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one.
What is the SMILES notation for 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one?
The canonical SMILES for 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one is CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC(=O)O1.
What is the InChIKey of 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one?
The InChIKey is LGWNRNDWDZHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3.
What are the key properties of 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one?
5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one has a molecular weight of 324.55 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one is sourced from PubChem (CID 567149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).