[(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

C26H49IO5 — CID 155142793

IUPAC[(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
SMILESCCCO[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](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+/t19-,20+,21-,22+,23+,24-,25+/m0/s1
InChIKeyJDQXMNIKZSDQEC-RLOBBASXSA-N
MW568.58 g/mol
LogP6.82
Rot. Bonds18

About [(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

[(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 (PubChem CID 155142793) has the molecular formula C26H49IO5 and a molecular weight of 568.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155142793
Molecular FormulaC26H49IO5
Molecular Weight568.58 g/mol
Exact Mass568.26
IUPAC Name[(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
SMILESCCCO[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](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+/t19-,20+,21-,22+,23+,24-,25+/m0/s1
InChIKeyJDQXMNIKZSDQEC-RLOBBASXSA-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'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCO[C@H](CC)C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)C(C)C)[C@H](C)[C@H](OC)[C@H](C)/C=C/I.
What is the InChIKey of [(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?
The InChIKey is JDQXMNIKZSDQEC-RLOBBASXSA-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+/t19-,20+,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of [(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?
[(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 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,3R,4R,5S,6R,9S,10S,12R)-1-iodo-4,10-dimethoxy-3,5,9-trimethyl-12-propoxytetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).