(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne

C12H19I — CID 58999816

IUPAC(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne
SMILESC#C[C@H](C)[C@H](CC)[C@@H](C)/C=C(/C)I
InChIInChI=1S/C12H19I/c1-6-9(3)12(7-2)10(4)8-11(5)13/h1,8-10,12H,7H2,2-5H3/b11-8-/t9-,10-,12-/m0/s1
InChIKeyXYTRDMGSZZBJSW-LJEJOGRQSA-N
MW290.19 g/mol
LogP4.26
Rot. Bonds4

About (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne

(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne (PubChem CID 58999816) has the molecular formula C12H19I and a molecular weight of 290.19 g/mol. Its IUPAC name is (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne.

Molecular Properties

Compound Name(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne
PubChem CID58999816
Molecular FormulaC12H19I
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Name(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne
SMILESC#C[C@H](C)[C@H](CC)[C@@H](C)/C=C(/C)I
InChIInChI=1S/C12H19I/c1-6-9(3)12(7-2)10(4)8-11(5)13/h1,8-10,12H,7H2,2-5H3/b11-8-/t9-,10-,12-/m0/s1
InChIKeyXYTRDMGSZZBJSW-LJEJOGRQSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne?
The IUPAC name of (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne (CID 58999816) is (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne.
What is the SMILES notation for (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne?
The canonical SMILES for (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne is C#C[C@H](C)[C@H](CC)[C@@H](C)/C=C(/C)I.
What is the InChIKey of (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne?
The InChIKey is XYTRDMGSZZBJSW-LJEJOGRQSA-N. The full InChI is InChI=1S/C12H19I/c1-6-9(3)12(7-2)10(4)8-11(5)13/h1,8-10,12H,7H2,2-5H3/b11-8-/t9-,10-,12-/m0/s1.
What are the key properties of (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne?
(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne has a molecular weight of 290.19 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne is sourced from PubChem (CID 58999816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).