[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate

C8H13IO2 — CID 11288623

IUPAC[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C/C(C)=C/I
InChIInChI=1S/C8H13IO2/c1-6(5-9)4-7(2)11-8(3)10/h5,7H,4H2,1-3H3/b6-5+/t7-/m0/s1
InChIKeyGIUQZWGKFAVYSK-XPPMVYLVSA-N
MW268.09 g/mol
LogP2.67
Rot. Bonds3

About [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate

[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate (PubChem CID 11288623) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
PubChem CID11288623
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C/C(C)=C/I
InChIInChI=1S/C8H13IO2/c1-6(5-9)4-7(2)11-8(3)10/h5,7H,4H2,1-3H3/b6-5+/t7-/m0/s1
InChIKeyGIUQZWGKFAVYSK-XPPMVYLVSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-pent-4-en-2-yl] acetate
CID 11040717
4-formylpent-4-en-2-yl acetate
CID 18991520
(E)-1-iodo-2,4-dimethylpent-1-ene
CID 58173205
[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
CID 102040345
(E,2S)-5-iodo-2,4-dimethylpent-4-enal
CID 124658711
(5-methoxy-4-oxopentan-2-yl) acetate
CID 173436790
4-oxoundecan-2-yl acetate
CID 12807123
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
2-(2-acetyloxypropyl)-3-methylbut-2-enedioic acid;zinc
CID 59038282
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate?
The IUPAC name of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate (CID 11288623) is [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate is CC(=O)O[C@@H](C)C/C(C)=C/I.
What is the InChIKey of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate?
The InChIKey is GIUQZWGKFAVYSK-XPPMVYLVSA-N. The full InChI is InChI=1S/C8H13IO2/c1-6(5-9)4-7(2)11-8(3)10/h5,7H,4H2,1-3H3/b6-5+/t7-/m0/s1.
What are the key properties of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate?
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate has a molecular weight of 268.09 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate is sourced from PubChem (CID 11288623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).