hex-5-en-2-yl 2-iodoacetate

C8H13IO2 — CID 11065424

IUPAChex-5-en-2-yl 2-iodoacetate
SMILESC=CCCC(C)OC(=O)CI
InChIInChI=1S/C8H13IO2/c1-3-4-5-7(2)11-8(10)6-9/h3,7H,1,4-6H2,2H3
InChIKeyJZXSAQCAUGMDBP-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.32
Rot. Bonds5

About hex-5-en-2-yl 2-iodoacetate

hex-5-en-2-yl 2-iodoacetate (PubChem CID 11065424) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is hex-5-en-2-yl 2-iodoacetate.

Molecular Properties

Compound Namehex-5-en-2-yl 2-iodoacetate
PubChem CID11065424
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Namehex-5-en-2-yl 2-iodoacetate
SMILESC=CCCC(C)OC(=O)CI
InChIInChI=1S/C8H13IO2/c1-3-4-5-7(2)11-8(10)6-9/h3,7H,1,4-6H2,2H3
InChIKeyJZXSAQCAUGMDBP-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

hex-5-en-2-yl 2-(trideuteriomethylamino)acetate
CID 155760043
oct-7-en-2-yl 2-hydroxyacetate
CID 87314552
3-oxo-3-undec-10-en-2-yloxypropanoic acid
CID 54309534
butan-2-yl pent-4-enoate
CID 58193499
methyl 5-(methylamino)non-8-en-2-yl carbonate
CID 144632305
methyl 3-methylhept-6-enoate
CID 19865945
6-methylhept-5-en-2-yl propanoate
CID 3020294
2,2-dimethylhex-5-enyl 2-iodoacetate
CID 89391673
2-methylhex-5-enyl propanoate
CID 139914758
(5S)-6-iodo-5-methylhex-1-ene
CID 14470371
[(2S)-hex-5-en-2-yl] 2-[(2R,3S,6R)-3-ethoxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]acetate
CID 71818670
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732

Frequently Asked Questions

What is the IUPAC name of hex-5-en-2-yl 2-iodoacetate?
The IUPAC name of hex-5-en-2-yl 2-iodoacetate (CID 11065424) is hex-5-en-2-yl 2-iodoacetate.
What is the SMILES notation for hex-5-en-2-yl 2-iodoacetate?
The canonical SMILES for hex-5-en-2-yl 2-iodoacetate is C=CCCC(C)OC(=O)CI.
What is the InChIKey of hex-5-en-2-yl 2-iodoacetate?
The InChIKey is JZXSAQCAUGMDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-3-4-5-7(2)11-8(10)6-9/h3,7H,1,4-6H2,2H3.
What are the key properties of hex-5-en-2-yl 2-iodoacetate?
hex-5-en-2-yl 2-iodoacetate 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 hex-5-en-2-yl 2-iodoacetate is sourced from PubChem (CID 11065424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).