[(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate

C11H19IO3 — CID 10358992

IUPAC[(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H](O)/C=C/I
InChIInChI=1S/C11H19IO3/c1-11(2,3)10(14)15-8-4-5-9(13)6-7-12/h6-7,9,13H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyPRXFIMGKAYAUFF-UCUJLANTSA-N
MW326.17 g/mol
LogP2.67
Rot. Bonds5

About [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate

[(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate (PubChem CID 10358992) has the molecular formula C11H19IO3 and a molecular weight of 326.17 g/mol. Its IUPAC name is [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate
PubChem CID10358992
Molecular FormulaC11H19IO3
Molecular Weight326.17 g/mol
Exact Mass326.04
IUPAC Name[(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H](O)/C=C/I
InChIInChI=1S/C11H19IO3/c1-11(2,3)10(14)15-8-4-5-9(13)6-7-12/h6-7,9,13H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyPRXFIMGKAYAUFF-UCUJLANTSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate (CID 10358992) is [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H](O)/C=C/I.
What is the InChIKey of [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is PRXFIMGKAYAUFF-UCUJLANTSA-N. The full InChI is InChI=1S/C11H19IO3/c1-11(2,3)10(14)15-8-4-5-9(13)6-7-12/h6-7,9,13H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1.
What are the key properties of [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate?
[(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 326.17 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-hydroxy-6-iodohex-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10358992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).