[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate

C24H45IO5 — CID 155142845

IUPAC[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCOC(CC(O)C(C)C)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/I
InChIInChI=1S/C24H45IO5/c1-15(2)20(26)14-22(28-8)17(5)10-11-21(30-24(27)16(3)4)19(7)23(29-9)18(6)12-13-25/h12-13,15-23,26H,10-11,14H2,1-9H3/b13-12+
InChIKeyDJLJUZSLBHNYDV-OUKQBFOZSA-N
MW540.52 g/mol
LogP5.63
Rot. Bonds15

About [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate

[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate (PubChem CID 155142845) has the molecular formula C24H45IO5 and a molecular weight of 540.52 g/mol. Its IUPAC name is [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
PubChem CID155142845
Molecular FormulaC24H45IO5
Molecular Weight540.52 g/mol
Exact Mass540.23
IUPAC Name[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
SMILESCOC(CC(O)C(C)C)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/I
InChIInChI=1S/C24H45IO5/c1-15(2)20(26)14-22(28-8)17(5)10-11-21(30-24(27)16(3)4)19(7)23(29-9)18(6)12-13-25/h12-13,15-23,26H,10-11,14H2,1-9H3/b13-12+
InChIKeyDJLJUZSLBHNYDV-OUKQBFOZSA-N
XLogP5.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The IUPAC name of [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate (CID 155142845) is [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The canonical SMILES for [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate is COC(CC(O)C(C)C)C(C)CCC(OC(=O)C(C)C)C(C)C(OC)C(C)/C=C/I.
What is the InChIKey of [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
The InChIKey is DJLJUZSLBHNYDV-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H45IO5/c1-15(2)20(26)14-22(28-8)17(5)10-11-21(30-24(27)16(3)4)19(7)23(29-9)18(6)12-13-25/h12-13,15-23,26H,10-11,14H2,1-9H3/b13-12+.
What are the key properties of [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate?
[(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate has a molecular weight of 540.52 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate is sourced from PubChem (CID 155142845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).