1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol

C13H23IO3 — CID 11057339

IUPAC1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol
SMILESCOC(C/C(C)=C(/I)C1(O)CCCCC1)OC
InChIInChI=1S/C13H23IO3/c1-10(9-11(16-2)17-3)12(14)13(15)7-5-4-6-8-13/h11,15H,4-9H2,1-3H3/b12-10+
InChIKeyDEXRGMHZYZZFOD-ZRDIBKRKSA-N
MW354.23 g/mol
LogP3.40
Rot. Bonds5

About 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol

1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol (PubChem CID 11057339) has the molecular formula C13H23IO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol
PubChem CID11057339
Molecular FormulaC13H23IO3
Molecular Weight354.23 g/mol
Exact Mass354.07
IUPAC Name1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol
SMILESCOC(C/C(C)=C(/I)C1(O)CCCCC1)OC
InChIInChI=1S/C13H23IO3/c1-10(9-11(16-2)17-3)12(14)13(15)7-5-4-6-8-13/h11,15H,4-9H2,1-3H3/b12-10+
InChIKeyDEXRGMHZYZZFOD-ZRDIBKRKSA-N
XLogP3.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.40
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'}

Analyze 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol?
The IUPAC name of 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol (CID 11057339) is 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol is COC(C/C(C)=C(/I)C1(O)CCCCC1)OC.
What is the InChIKey of 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol?
The InChIKey is DEXRGMHZYZZFOD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H23IO3/c1-10(9-11(16-2)17-3)12(14)13(15)7-5-4-6-8-13/h11,15H,4-9H2,1-3H3/b12-10+.
What are the key properties of 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol?
1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol has a molecular weight of 354.23 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-iodo-4,4-dimethoxy-2-methylbut-1-enyl]cyclohexan-1-ol is sourced from PubChem (CID 11057339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).