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

C13H21IO — CID 12030655

IUPAC(2S,3R)-3-iodo-2-oct-1-ynyloxane
SMILESCCCCCCC#C[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C13H21IO/c1-2-3-4-5-6-7-10-13-12(14)9-8-11-15-13/h12-13H,2-6,8-9,11H2,1H3/t12-,13+/m1/s1
InChIKeyFATLRWZZCKEZRN-OLZOCXBDSA-N
MW320.21 g/mol
LogP3.94
Rot. Bonds4

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

(2S,3R)-3-iodo-2-oct-1-ynyloxane (PubChem CID 12030655) has the molecular formula C13H21IO and a molecular weight of 320.21 g/mol. Its IUPAC name is (2S,3R)-3-iodo-2-oct-1-ynyloxane.

Molecular Properties

Compound Name(2S,3R)-3-iodo-2-oct-1-ynyloxane
PubChem CID12030655
Molecular FormulaC13H21IO
Molecular Weight320.21 g/mol
Exact Mass320.06
IUPAC Name(2S,3R)-3-iodo-2-oct-1-ynyloxane
SMILESCCCCCCC#C[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C13H21IO/c1-2-3-4-5-6-7-10-13-12(14)9-8-11-15-13/h12-13H,2-6,8-9,11H2,1H3/t12-,13+/m1/s1
InChIKeyFATLRWZZCKEZRN-OLZOCXBDSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 53.94
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

2-Ethynyl-6-methyloxane
CID 73823629
(2S,4S)-4-iodo-2-pentyloxane
CID 12158007
(2R,3S)-3-iodo-2-oct-1-ynyloxane
CID 15420484
2-Oct-1-ynyloxane
CID 85875066
(2R,3S)-3-iodo-2-oct-1-ynyloxolane
CID 100927304
2-Hexyl-6-iodooxane
CID 134876178
2-Hex-1-ynyloxane
CID 5216124
Cxkyykrregtqbx-htqzyqbosa-
CID 50936940
(2R)-2-[(1S)-1-iodopentyl]oxane
CID 101478306
2-Hept-3-ynyloxane
CID 20134609
2-Prop-1-ynyloxane
CID 53780878
2-Hept-4-ynyloxane
CID 53919043

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-iodo-2-oct-1-ynyloxane?
The IUPAC name of (2S,3R)-3-iodo-2-oct-1-ynyloxane (CID 12030655) is (2S,3R)-3-iodo-2-oct-1-ynyloxane.
What is the SMILES notation for (2S,3R)-3-iodo-2-oct-1-ynyloxane?
The canonical SMILES for (2S,3R)-3-iodo-2-oct-1-ynyloxane is CCCCCCC#C[C@@H]1OCCC[C@H]1I.
What is the InChIKey of (2S,3R)-3-iodo-2-oct-1-ynyloxane?
The InChIKey is FATLRWZZCKEZRN-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H21IO/c1-2-3-4-5-6-7-10-13-12(14)9-8-11-15-13/h12-13H,2-6,8-9,11H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-iodo-2-oct-1-ynyloxane?
(2S,3R)-3-iodo-2-oct-1-ynyloxane has a molecular weight of 320.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-iodo-2-oct-1-ynyloxane is sourced from PubChem (CID 12030655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).