(7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate

C12H20ClIO2 — CID 123290244

IUPAC(7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate
SMILESCC(=O)OCC=C(C)CCC(I)C(C)(C)Cl
InChIInChI=1S/C12H20ClIO2/c1-9(7-8-16-10(2)15)5-6-11(14)12(3,4)13/h7,11H,5-6,8H2,1-4H3
InChIKeyKAJHOZAABWRUCH-UHFFFAOYSA-N
MW358.65 g/mol
LogP4.10
Rot. Bonds6

About (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate

(7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate (PubChem CID 123290244) has the molecular formula C12H20ClIO2 and a molecular weight of 358.65 g/mol. Its IUPAC name is (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate.

Molecular Properties

Compound Name(7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate
PubChem CID123290244
Molecular FormulaC12H20ClIO2
Molecular Weight358.65 g/mol
Exact Mass358.02
IUPAC Name(7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate
SMILESCC(=O)OCC=C(C)CCC(I)C(C)(C)Cl
InChIInChI=1S/C12H20ClIO2/c1-9(7-8-16-10(2)15)5-6-11(14)12(3,4)13/h7,11H,5-6,8H2,1-4H3
InChIKeyKAJHOZAABWRUCH-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(E)-7-fluoro-6-iodo-3,7-dimethyloct-2-enyl] acetate
CID 11782816
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
[(E,6R)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
CID 132551744
Ethyl 11-chloro-3,7,11-trimethyl-2-dodecenoate
CID 6439788
Ethyl 11-chloro-3,7,11-trimethyldodec-2-enoate
CID 135735
(10-Chloro-3,7,11-trimethyldodeca-2,11-dienyl) acetate
CID 54365779
3-Chloronon-2-enyl acetate
CID 57164228
Ethyl 7,11-dichloro-3,7,11-trimethyldodec-2-enoate
CID 71356839
(7-Chloro-3,7-dimethyloct-2-enyl) acetate
CID 72750916
[(E)-7-chloro-6-iodo-3,7-dimethyloct-2-enyl] acetate
CID 88574253

Frequently Asked Questions

What is the IUPAC name of (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate?
The IUPAC name of (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate (CID 123290244) is (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate.
What is the SMILES notation for (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate?
The canonical SMILES for (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate is CC(=O)OCC=C(C)CCC(I)C(C)(C)Cl.
What is the InChIKey of (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate?
The InChIKey is KAJHOZAABWRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClIO2/c1-9(7-8-16-10(2)15)5-6-11(14)12(3,4)13/h7,11H,5-6,8H2,1-4H3.
What are the key properties of (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate?
(7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate has a molecular weight of 358.65 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate is sourced from PubChem (CID 123290244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).