(E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol

C11H21IO3 — CID 134987922

IUPAC(E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol
SMILESCOC(C/C(C)=C(/I)C(O)C(C)C)OC
InChIInChI=1S/C11H21IO3/c1-7(2)11(13)10(12)8(3)6-9(14-4)15-5/h7,9,11,13H,6H2,1-5H3/b10-8+
InChIKeyVXOLMTFKHZLZRS-CSKARUKUSA-N
MW328.19 g/mol
LogP2.72
Rot. Bonds6

About (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol

(E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol (PubChem CID 134987922) has the molecular formula C11H21IO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol.

Molecular Properties

Compound Name(E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol
PubChem CID134987922
Molecular FormulaC11H21IO3
Molecular Weight328.19 g/mol
Exact Mass328.05
IUPAC Name(E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol
SMILESCOC(C/C(C)=C(/I)C(O)C(C)C)OC
InChIInChI=1S/C11H21IO3/c1-7(2)11(13)10(12)8(3)6-9(14-4)15-5/h7,9,11,13H,6H2,1-5H3/b10-8+
InChIKeyVXOLMTFKHZLZRS-CSKARUKUSA-N
XLogP2.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(Z)-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol
CID 134922294

Frequently Asked Questions

What is the IUPAC name of (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol?
The IUPAC name of (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol (CID 134987922) is (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol.
What is the SMILES notation for (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol?
The canonical SMILES for (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol is COC(C/C(C)=C(/I)C(O)C(C)C)OC.
What is the InChIKey of (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol?
The InChIKey is VXOLMTFKHZLZRS-CSKARUKUSA-N. The full InChI is InChI=1S/C11H21IO3/c1-7(2)11(13)10(12)8(3)6-9(14-4)15-5/h7,9,11,13H,6H2,1-5H3/b10-8+.
What are the key properties of (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol?
(E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol has a molecular weight of 328.19 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-iodo-7,7-dimethoxy-2,5-dimethylhept-4-en-3-ol is sourced from PubChem (CID 134987922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).