[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate

C22H34O4 — CID 10959403

IUPAC[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate
SMILESC=C(C)C(C/C=C(\C)CCC=O)CC(OC(C)=O)/C(C)=C/CCC(C)=O
InChIInChI=1S/C22H34O4/c1-16(2)21(13-12-17(3)9-8-14-23)15-22(26-20(6)25)18(4)10-7-11-19(5)24/h10,12,14,21-22H,1,7-9,11,13,15H2,2-6H3/b17-12+,18-10+
InChIKeyULJGZIQWYSXYII-UJTOSYCASA-N
MW362.51 g/mol
LogP5.13
Rot. Bonds13

About [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate

[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate (PubChem CID 10959403) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate.

Molecular Properties

Compound Name[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate
PubChem CID10959403
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate
SMILESC=C(C)C(C/C=C(\C)CCC=O)CC(OC(C)=O)/C(C)=C/CCC(C)=O
InChIInChI=1S/C22H34O4/c1-16(2)21(13-12-17(3)9-8-14-23)15-22(26-20(6)25)18(4)10-7-11-19(5)24/h10,12,14,21-22H,1,7-9,11,13,15H2,2-6H3/b17-12+,18-10+
InChIKeyULJGZIQWYSXYII-UJTOSYCASA-N
XLogP5.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate?
The IUPAC name of [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate (CID 10959403) is [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate.
What is the SMILES notation for [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate?
The canonical SMILES for [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate is C=C(C)C(C/C=C(\C)CCC=O)CC(OC(C)=O)/C(C)=C/CCC(C)=O.
What is the InChIKey of [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate?
The InChIKey is ULJGZIQWYSXYII-UJTOSYCASA-N. The full InChI is InChI=1S/C22H34O4/c1-16(2)21(13-12-17(3)9-8-14-23)15-22(26-20(6)25)18(4)10-7-11-19(5)24/h10,12,14,21-22H,1,7-9,11,13,15H2,2-6H3/b17-12+,18-10+.
What are the key properties of [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate?
[(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,11E)-6,12-dimethyl-2,15-dioxo-9-prop-1-en-2-ylpentadeca-5,11-dien-7-yl] acetate is sourced from PubChem (CID 10959403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).