[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate

C26H49IO5 — CID 155142794

IUPAC[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate
SMILESCCCOC(CC)CC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/I
InChIInChI=1S/C26H49IO5/c1-10-16-31-22(11-2)17-24(29-8)19(5)12-13-23(32-26(28)18(3)4)21(7)25(30-9)20(6)14-15-27/h14-15,18-25H,10-13,16-17H2,1-9H3/b15-14+
InChIKeyJDQXMNIKZSDQEC-CCEZHUSRSA-N
MW568.58 g/mol
LogP6.82
Rot. Bonds18

About [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate

[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 155142794) 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-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID155142794
Molecular FormulaC26H49IO5
Molecular Weight568.58 g/mol
Exact Mass568.26
IUPAC Name[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate
SMILESCCCOC(CC)CC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/I
InChIInChI=1S/C26H49IO5/c1-10-16-31-22(11-2)17-24(29-8)19(5)12-13-23(32-26(28)18(3)4)21(7)25(30-9)20(6)14-15-27/h14-15,18-25H,10-13,16-17H2,1-9H3/b15-14+
InChIKeyJDQXMNIKZSDQEC-CCEZHUSRSA-N
XLogP6.82
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 ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 137500082
(11-Acetyloxy-9-methylheptadeca-1,16-dien-7-yl) acetate
CID 140136785
[(6Z)-12-acetyloxy-14-methylcyclopentadec-6-en-1-yl] acetate
CID 140136786
(10,10-Dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
CID 142528977
(10,10-Dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
CID 142528983
[(E,3R,4R,5S,6R,9S,10S,12R)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142709
[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142710
(12-Hydroxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl) 2-methylpropanoate
CID 155142711
[(E,3R,4R,5S,6R,9S,10S,12R)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate
CID 155142793
(1-Iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl) 2-methylpropanoate
CID 155142795
[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142844
[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142845

Frequently Asked Questions

What is the IUPAC name of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate (CID 155142794) is [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate is CCCOC(CC)CC(OC)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/I.
What is the InChIKey of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is JDQXMNIKZSDQEC-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H49IO5/c1-10-16-31-22(11-2)17-24(29-8)19(5)12-13-23(32-26(28)18(3)4)21(7)25(30-9)20(6)14-15-27/h14-15,18-25H,10-13,16-17H2,1-9H3/b15-14+.
What are the key properties of [(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate?
[(E)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 568.58 g/mol, XLogP of 6.82, 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-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).