(5,9-diethyl-3-oxotridec-10-en-5-yl) acetate

C19H34O3 — CID 75212089

IUPAC(5,9-diethyl-3-oxotridec-10-en-5-yl) acetate
SMILESCCC=CC(CC)CCCC(CC)(CC(=O)CC)OC(C)=O
InChIInChI=1S/C19H34O3/c1-6-10-12-17(7-2)13-11-14-19(9-4,22-16(5)20)15-18(21)8-3/h10,12,17H,6-9,11,13-15H2,1-5H3
InChIKeyIAKULPYIVCXFMY-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.23
Rot. Bonds12

About (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate

(5,9-diethyl-3-oxotridec-10-en-5-yl) acetate (PubChem CID 75212089) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate.

Molecular Properties

Compound Name(5,9-diethyl-3-oxotridec-10-en-5-yl) acetate
PubChem CID75212089
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(5,9-diethyl-3-oxotridec-10-en-5-yl) acetate
SMILESCCC=CC(CC)CCCC(CC)(CC(=O)CC)OC(C)=O
InChIInChI=1S/C19H34O3/c1-6-10-12-17(7-2)13-11-14-19(9-4,22-16(5)20)15-18(21)8-3/h10,12,17H,6-9,11,13-15H2,1-5H3
InChIKeyIAKULPYIVCXFMY-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate?
The IUPAC name of (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate (CID 75212089) is (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate.
What is the SMILES notation for (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate?
The canonical SMILES for (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate is CCC=CC(CC)CCCC(CC)(CC(=O)CC)OC(C)=O.
What is the InChIKey of (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate?
The InChIKey is IAKULPYIVCXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-6-10-12-17(7-2)13-11-14-19(9-4,22-16(5)20)15-18(21)8-3/h10,12,17H,6-9,11,13-15H2,1-5H3.
What are the key properties of (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate?
(5,9-diethyl-3-oxotridec-10-en-5-yl) acetate has a molecular weight of 310.48 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9-diethyl-3-oxotridec-10-en-5-yl) acetate is sourced from PubChem (CID 75212089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).