3-iodoprop-2-ynyl 2-ethylhexanoate

C11H17IO2 — CID 23469258

IUPAC3-iodoprop-2-ynyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC#CI
InChIInChI=1S/C11H17IO2/c1-3-5-7-10(4-2)11(13)14-9-6-8-12/h10H,3-5,7,9H2,1-2H3
InChIKeyLXTNWFDYPQODNB-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.14
Rot. Bonds6

About 3-iodoprop-2-ynyl 2-ethylhexanoate

3-iodoprop-2-ynyl 2-ethylhexanoate (PubChem CID 23469258) has the molecular formula C11H17IO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 2-ethylhexanoate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 2-ethylhexanoate
PubChem CID23469258
Molecular FormulaC11H17IO2
Molecular Weight308.16 g/mol
Exact Mass308.03
IUPAC Name3-iodoprop-2-ynyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC#CI
InChIInChI=1S/C11H17IO2/c1-3-5-7-10(4-2)11(13)14-9-6-8-12/h10H,3-5,7,9H2,1-2H3
InChIKeyLXTNWFDYPQODNB-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
[5-(2-ethylhexanoyloxy)-2,4-dimethylpentyl] 2-ethylhexanoate
CID 139749095
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
trimethylplumbyl 2-ethylhexanoate
CID 16683317

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl 2-ethylhexanoate?
The IUPAC name of 3-iodoprop-2-ynyl 2-ethylhexanoate (CID 23469258) is 3-iodoprop-2-ynyl 2-ethylhexanoate.
What is the SMILES notation for 3-iodoprop-2-ynyl 2-ethylhexanoate?
The canonical SMILES for 3-iodoprop-2-ynyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC#CI.
What is the InChIKey of 3-iodoprop-2-ynyl 2-ethylhexanoate?
The InChIKey is LXTNWFDYPQODNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IO2/c1-3-5-7-10(4-2)11(13)14-9-6-8-12/h10H,3-5,7,9H2,1-2H3.
What are the key properties of 3-iodoprop-2-ynyl 2-ethylhexanoate?
3-iodoprop-2-ynyl 2-ethylhexanoate has a molecular weight of 308.16 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl 2-ethylhexanoate is sourced from PubChem (CID 23469258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).