(2R,3S)-3-iodo-2-oct-1-ynyloxolane

C12H19IO — CID 100927304

IUPAC(2R,3S)-3-iodo-2-oct-1-ynyloxolane
SMILESCCCCCCC#C[C@H]1OCC[C@@H]1I
InChIInChI=1S/C12H19IO/c1-2-3-4-5-6-7-8-12-11(13)9-10-14-12/h11-12H,2-6,9-10H2,1H3/t11-,12+/m0/s1
InChIKeyAUVXNAIJWLNSTQ-NWDGAFQWSA-N
MW306.19 g/mol
LogP3.55
Rot. Bonds4

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

(2R,3S)-3-iodo-2-oct-1-ynyloxolane (PubChem CID 100927304) has the molecular formula C12H19IO and a molecular weight of 306.19 g/mol. Its IUPAC name is (2R,3S)-3-iodo-2-oct-1-ynyloxolane.

Molecular Properties

Compound Name(2R,3S)-3-iodo-2-oct-1-ynyloxolane
PubChem CID100927304
Molecular FormulaC12H19IO
Molecular Weight306.19 g/mol
Exact Mass306.05
IUPAC Name(2R,3S)-3-iodo-2-oct-1-ynyloxolane
SMILESCCCCCCC#C[C@H]1OCC[C@@H]1I
InChIInChI=1S/C12H19IO/c1-2-3-4-5-6-7-8-12-11(13)9-10-14-12/h11-12H,2-6,9-10H2,1H3/t11-,12+/m0/s1
InChIKeyAUVXNAIJWLNSTQ-NWDGAFQWSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-hept-1-ynyloxane
CID 14202456
2-oct-1-ynyloxolane
CID 15274342
dodec-1-ynylcycloheptane
CID 11579803
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
henicos-8-yne
CID 22224321
2-hex-1-ynyloxirane
CID 13226363
(2S)-2-non-2-ynyloxirane
CID 12065674
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
1-iodoundec-1-yne
CID 22678053
1-iodoicos-1-yne
CID 138490318
2-octadecyloxetane
CID 168986267

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-iodo-2-oct-1-ynyloxolane?
The IUPAC name of (2R,3S)-3-iodo-2-oct-1-ynyloxolane (CID 100927304) is (2R,3S)-3-iodo-2-oct-1-ynyloxolane.
What is the SMILES notation for (2R,3S)-3-iodo-2-oct-1-ynyloxolane?
The canonical SMILES for (2R,3S)-3-iodo-2-oct-1-ynyloxolane is CCCCCCC#C[C@H]1OCC[C@@H]1I.
What is the InChIKey of (2R,3S)-3-iodo-2-oct-1-ynyloxolane?
The InChIKey is AUVXNAIJWLNSTQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19IO/c1-2-3-4-5-6-7-8-12-11(13)9-10-14-12/h11-12H,2-6,9-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-iodo-2-oct-1-ynyloxolane?
(2R,3S)-3-iodo-2-oct-1-ynyloxolane has a molecular weight of 306.19 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-iodo-2-oct-1-ynyloxolane is sourced from PubChem (CID 100927304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).