11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate

C22H36O4 — CID 170356140

IUPAC11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate
SMILESCCc1c(C)oc(CCCCCCCCCC(C)OC(C)=O)c(C)c1=O
InChIInChI=1S/C22H36O4/c1-6-20-18(4)26-21(17(3)22(20)24)15-13-11-9-7-8-10-12-14-16(2)25-19(5)23/h16H,6-15H2,1-5H3
InChIKeyAEWTYIZCAIIUHG-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.43
Rot. Bonds12

About 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate

11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate (PubChem CID 170356140) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate.

Molecular Properties

Compound Name11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate
PubChem CID170356140
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate
SMILESCCc1c(C)oc(CCCCCCCCCC(C)OC(C)=O)c(C)c1=O
InChIInChI=1S/C22H36O4/c1-6-20-18(4)26-21(17(3)22(20)24)15-13-11-9-7-8-10-12-14-16(2)25-19(5)23/h16H,6-15H2,1-5H3
InChIKeyAEWTYIZCAIIUHG-UHFFFAOYSA-N
XLogP5.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate
CID 163076603
pentacosan-2-yl acetate
CID 173416941
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
[(2R)-tridec-10-en-2-yl] acetate
CID 173369884
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
6-hydroxyhexan-2-yl acetate
CID 15812148
hexan-2-yl acetate;methane
CID 159910641
2-[(2S,4R)-4-(3,5-dimethyl-4-oxo-6-pentylpyran-2-yl)-3-oxopentan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
CID 23425703
7-acetyloxyoctanoic acid
CID 14119881
8-oxoundecan-2-yl acetate
CID 57435735
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999

Frequently Asked Questions

What is the IUPAC name of 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate?
The IUPAC name of 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate (CID 170356140) is 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate.
What is the SMILES notation for 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate?
The canonical SMILES for 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate is CCc1c(C)oc(CCCCCCCCCC(C)OC(C)=O)c(C)c1=O.
What is the InChIKey of 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate?
The InChIKey is AEWTYIZCAIIUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-6-20-18(4)26-21(17(3)22(20)24)15-13-11-9-7-8-10-12-14-16(2)25-19(5)23/h16H,6-15H2,1-5H3.
What are the key properties of 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate?
11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate has a molecular weight of 364.53 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate is sourced from PubChem (CID 170356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).