(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne

C10H13IO — CID 11044027

IUPAC(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne
SMILESC#CC[C@H](/C=C/C(C)=C/I)OC
InChIInChI=1S/C10H13IO/c1-4-5-10(12-3)7-6-9(2)8-11/h1,6-8,10H,5H2,2-3H3/b7-6+,9-8+/t10-/m1/s1
InChIKeyRXPPSAANOPIZKO-JETOPDJTSA-N
MW276.12 g/mol
LogP2.92
Rot. Bonds4

About (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne

(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne (PubChem CID 11044027) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne.

Molecular Properties

Compound Name(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne
PubChem CID11044027
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne
SMILESC#CC[C@H](/C=C/C(C)=C/I)OC
InChIInChI=1S/C10H13IO/c1-4-5-10(12-3)7-6-9(2)8-11/h1,6-8,10H,5H2,2-3H3/b7-6+,9-8+/t10-/m1/s1
InChIKeyRXPPSAANOPIZKO-JETOPDJTSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne?
The IUPAC name of (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne (CID 11044027) is (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne.
What is the SMILES notation for (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne?
The canonical SMILES for (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne is C#CC[C@H](/C=C/C(C)=C/I)OC.
What is the InChIKey of (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne?
The InChIKey is RXPPSAANOPIZKO-JETOPDJTSA-N. The full InChI is InChI=1S/C10H13IO/c1-4-5-10(12-3)7-6-9(2)8-11/h1,6-8,10H,5H2,2-3H3/b7-6+,9-8+/t10-/m1/s1.
What are the key properties of (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne?
(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne has a molecular weight of 276.12 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne is sourced from PubChem (CID 11044027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).