(3-methyl-4-oxooctadec-5-en-3-yl) acetate

C21H38O3 — CID 122480350

IUPAC(3-methyl-4-oxooctadec-5-en-3-yl) acetate
SMILESCCCCCCCCCCCCC=CC(=O)C(C)(CC)OC(C)=O
InChIInChI=1S/C21H38O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(4,6-2)24-19(3)22/h17-18H,5-16H2,1-4H3
InChIKeyILIADECFILUGAY-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.15
Rot. Bonds15

About (3-methyl-4-oxooctadec-5-en-3-yl) acetate

(3-methyl-4-oxooctadec-5-en-3-yl) acetate (PubChem CID 122480350) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (3-methyl-4-oxooctadec-5-en-3-yl) acetate.

Molecular Properties

Compound Name(3-methyl-4-oxooctadec-5-en-3-yl) acetate
PubChem CID122480350
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(3-methyl-4-oxooctadec-5-en-3-yl) acetate
SMILESCCCCCCCCCCCCC=CC(=O)C(C)(CC)OC(C)=O
InChIInChI=1S/C21H38O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(4,6-2)24-19(3)22/h17-18H,5-16H2,1-4H3
InChIKeyILIADECFILUGAY-UHFFFAOYSA-N
XLogP6.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxooctadec-5-en-3-yl) acetate?
The IUPAC name of (3-methyl-4-oxooctadec-5-en-3-yl) acetate (CID 122480350) is (3-methyl-4-oxooctadec-5-en-3-yl) acetate.
What is the SMILES notation for (3-methyl-4-oxooctadec-5-en-3-yl) acetate?
The canonical SMILES for (3-methyl-4-oxooctadec-5-en-3-yl) acetate is CCCCCCCCCCCCC=CC(=O)C(C)(CC)OC(C)=O.
What is the InChIKey of (3-methyl-4-oxooctadec-5-en-3-yl) acetate?
The InChIKey is ILIADECFILUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(4,6-2)24-19(3)22/h17-18H,5-16H2,1-4H3.
What are the key properties of (3-methyl-4-oxooctadec-5-en-3-yl) acetate?
(3-methyl-4-oxooctadec-5-en-3-yl) acetate has a molecular weight of 338.53 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxooctadec-5-en-3-yl) acetate is sourced from PubChem (CID 122480350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).