[(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate

C17H19IO5 — CID 88594696

IUPAC[(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate
SMILESC/C(C=O)=C\CC/C(C)=C/COC(=O)Cc1oc(=O)ccc1I
InChIInChI=1S/C17H19IO5/c1-12(4-3-5-13(2)11-19)8-9-22-17(21)10-15-14(18)6-7-16(20)23-15/h5-8,11H,3-4,9-10H2,1-2H3/b12-8+,13-5+
InChIKeyODQCNYDCGSFTEJ-NVKJMBTPSA-N
MW430.24 g/mol
LogP3.20
Rot. Bonds8

About [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate

[(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate (PubChem CID 88594696) has the molecular formula C17H19IO5 and a molecular weight of 430.24 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate
PubChem CID88594696
Molecular FormulaC17H19IO5
Molecular Weight430.24 g/mol
Exact Mass430.03
IUPAC Name[(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate
SMILESC/C(C=O)=C\CC/C(C)=C/COC(=O)Cc1oc(=O)ccc1I
InChIInChI=1S/C17H19IO5/c1-12(4-3-5-13(2)11-19)8-9-22-17(21)10-15-14(18)6-7-16(20)23-15/h5-8,11H,3-4,9-10H2,1-2H3/b12-8+,13-5+
InChIKeyODQCNYDCGSFTEJ-NVKJMBTPSA-N
XLogP3.20
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate (CID 88594696) is [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate is C/C(C=O)=C\CC/C(C)=C/COC(=O)Cc1oc(=O)ccc1I.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
The InChIKey is ODQCNYDCGSFTEJ-NVKJMBTPSA-N. The full InChI is InChI=1S/C17H19IO5/c1-12(4-3-5-13(2)11-19)8-9-22-17(21)10-15-14(18)6-7-16(20)23-15/h5-8,11H,3-4,9-10H2,1-2H3/b12-8+,13-5+.
What are the key properties of [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate?
[(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate has a molecular weight of 430.24 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienyl] 2-(3-iodo-6-oxopyran-2-yl)acetate is sourced from PubChem (CID 88594696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).