[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate

C26H49IO5 — CID 167346246

IUPAC[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate
SMILESCCCCC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C(=C\I)OCCC
InChIInChI=1S/C26H49IO5/c1-10-12-13-22(29-8)19(5)14-15-23(32-26(28)18(3)4)20(6)25(30-9)21(7)24(17-27)31-16-11-2/h17-23,25H,10-16H2,1-9H3/b24-17+
InChIKeyDBXVZLGUTAMWPX-JJIBRWJFSA-N
MW568.58 g/mol
LogP7.17
Rot. Bonds18

About [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate

[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 167346246) has the molecular formula C26H49IO5 and a molecular weight of 568.58 g/mol. Its IUPAC name is [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID167346246
Molecular FormulaC26H49IO5
Molecular Weight568.58 g/mol
Exact Mass568.26
IUPAC Name[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate
SMILESCCCCC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C(=C\I)OCCC
InChIInChI=1S/C26H49IO5/c1-10-12-13-22(29-8)19(5)14-15-23(32-26(28)18(3)4)20(6)25(30-9)21(7)24(17-27)31-16-11-2/h17-23,25H,10-16H2,1-9H3/b24-17+
InChIKeyDBXVZLGUTAMWPX-JJIBRWJFSA-N
XLogP7.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate (CID 167346246) is [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate is CCCCC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C(=C\I)OCCC.
What is the InChIKey of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is DBXVZLGUTAMWPX-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H49IO5/c1-10-12-13-22(29-8)19(5)14-15-23(32-26(28)18(3)4)20(6)25(30-9)21(7)24(17-27)31-16-11-2/h17-23,25H,10-16H2,1-9H3/b24-17+.
What are the key properties of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 568.58 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-2-propoxytetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 167346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).