6-iodohex-1-en-3-yl acetate

C8H13IO2 — CID 10858470

IUPAC6-iodohex-1-en-3-yl acetate
SMILESC=CC(CCCI)OC(C)=O
InChIInChI=1S/C8H13IO2/c1-3-8(5-4-6-9)11-7(2)10/h3,8H,1,4-6H2,2H3
InChIKeyCRNYEEOMPGUNAU-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.32
Rot. Bonds5

About 6-iodohex-1-en-3-yl acetate

6-iodohex-1-en-3-yl acetate (PubChem CID 10858470) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is 6-iodohex-1-en-3-yl acetate.

Molecular Properties

Compound Name6-iodohex-1-en-3-yl acetate
PubChem CID10858470
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name6-iodohex-1-en-3-yl acetate
SMILESC=CC(CCCI)OC(C)=O
InChIInChI=1S/C8H13IO2/c1-3-8(5-4-6-9)11-7(2)10/h3,8H,1,4-6H2,2H3
InChIKeyCRNYEEOMPGUNAU-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
undec-1-en-3-yl acetate
CID 3023472
7-oxohept-1-en-3-yl acetate
CID 11052076
[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
3-acetyloxypent-4-enyl acetate
CID 12815001
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
CID 134963865
1-chlorobut-3-en-2-yl acetate
CID 12671643
3-acetyloxypent-4-enoic acid
CID 72978320
7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
CID 87881722
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11380641

Frequently Asked Questions

What is the IUPAC name of 6-iodohex-1-en-3-yl acetate?
The IUPAC name of 6-iodohex-1-en-3-yl acetate (CID 10858470) is 6-iodohex-1-en-3-yl acetate.
What is the SMILES notation for 6-iodohex-1-en-3-yl acetate?
The canonical SMILES for 6-iodohex-1-en-3-yl acetate is C=CC(CCCI)OC(C)=O.
What is the InChIKey of 6-iodohex-1-en-3-yl acetate?
The InChIKey is CRNYEEOMPGUNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-3-8(5-4-6-9)11-7(2)10/h3,8H,1,4-6H2,2H3.
What are the key properties of 6-iodohex-1-en-3-yl acetate?
6-iodohex-1-en-3-yl acetate has a molecular weight of 268.09 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohex-1-en-3-yl acetate is sourced from PubChem (CID 10858470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).