(2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane

C13H23IO2 — CID 11110519

IUPAC(2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane
SMILESC=CC(CCCCC)O[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C13H23IO2/c1-3-5-6-8-11(4-2)16-13-12(14)9-7-10-15-13/h4,11-13H,2-3,5-10H2,1H3/t11?,12-,13+/m1/s1
InChIKeyYUJFCTQWKIVEGI-HDYSRYHKSA-N
MW338.23 g/mol
LogP4.08
Rot. Bonds7

About (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane

(2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane (PubChem CID 11110519) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane.

Molecular Properties

Compound Name(2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane
PubChem CID11110519
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name(2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane
SMILESC=CC(CCCCC)O[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C13H23IO2/c1-3-5-6-8-11(4-2)16-13-12(14)9-7-10-15-13/h4,11-13H,2-3,5-10H2,1H3/t11?,12-,13+/m1/s1
InChIKeyYUJFCTQWKIVEGI-HDYSRYHKSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

2-((Pent-1-en-3-yl)oxy)oxane
CID 14103515
2-Oct-1-en-3-yloxyoxane
CID 10727282
Lithium 2-oct-1-en-3-yloxyoxane
CID 12838006
2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane
CID 14077178
2-(4-Fluorooct-1-en-3-yloxy)oxane
CID 173439621
2-[(E)-7-iodohept-6-enoxy]oxane
CID 141419151
1-Octene, 3-(1-butoxy-2-iodoethoxy)-
CID 11100304
(2R,6S)-2-ethenyl-6-(iodomethyl)-4,4-dimethoxyoxane
CID 53362875
2-[(3R)-3-(methoxymethoxy)pent-4-enoxy]oxane
CID 134857158
copper(1+);2-[(3S)-oct-1-en-3-yl]oxyoxane
CID 134889915
3-(1-Butoxy-2-iodoethoxy)hept-1-ene
CID 135086288
2-[(E)-10-iododec-9-enoxy]oxane
CID 10642636

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane?
The IUPAC name of (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane (CID 11110519) is (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane.
What is the SMILES notation for (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane?
The canonical SMILES for (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane is C=CC(CCCCC)O[C@@H]1OCCC[C@H]1I.
What is the InChIKey of (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane?
The InChIKey is YUJFCTQWKIVEGI-HDYSRYHKSA-N. The full InChI is InChI=1S/C13H23IO2/c1-3-5-6-8-11(4-2)16-13-12(14)9-7-10-15-13/h4,11-13H,2-3,5-10H2,1H3/t11?,12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane?
(2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane has a molecular weight of 338.23 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-iodo-2-oct-1-en-3-yloxyoxane is sourced from PubChem (CID 11110519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).