[2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate

C22H38O4 — CID 163014501

IUPAC[2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCCC(C)CCCC(C)CC1CC(C)=CC(=O)O1
InChIInChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3
InChIKeySKZOHFSPGLBGJP-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.59
Rot. Bonds11

About [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate

[2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate (PubChem CID 163014501) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate.

Molecular Properties

Compound Name[2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate
PubChem CID163014501
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCCC(C)CCCC(C)CC1CC(C)=CC(=O)O1
InChIInChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3
InChIKeySKZOHFSPGLBGJP-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate?
The IUPAC name of [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate (CID 163014501) is [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate.
What is the SMILES notation for [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate?
The canonical SMILES for [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate is CC(=O)OC(C)(C)CCCC(C)CCCC(C)CC1CC(C)=CC(=O)O1.
What is the InChIKey of [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate?
The InChIKey is SKZOHFSPGLBGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3.
What are the key properties of [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate?
[2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate has a molecular weight of 366.54 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,10-trimethyl-11-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)undecan-2-yl] acetate is sourced from PubChem (CID 163014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).