2,2-dimethylhex-5-enyl 2-iodoacetate

C10H17IO2 — CID 89391673

IUPAC2,2-dimethylhex-5-enyl 2-iodoacetate
SMILESC=CCCC(C)(C)COC(=O)CI
InChIInChI=1S/C10H17IO2/c1-4-5-6-10(2,3)8-13-9(12)7-11/h4H,1,5-8H2,2-3H3
InChIKeyXZZLJHQKQOEOHZ-UHFFFAOYSA-N
MW296.15 g/mol
LogP2.96
Rot. Bonds6

About 2,2-dimethylhex-5-enyl 2-iodoacetate

2,2-dimethylhex-5-enyl 2-iodoacetate (PubChem CID 89391673) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is 2,2-dimethylhex-5-enyl 2-iodoacetate.

Molecular Properties

Compound Name2,2-dimethylhex-5-enyl 2-iodoacetate
PubChem CID89391673
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name2,2-dimethylhex-5-enyl 2-iodoacetate
SMILESC=CCCC(C)(C)COC(=O)CI
InChIInChI=1S/C10H17IO2/c1-4-5-6-10(2,3)8-13-9(12)7-11/h4H,1,5-8H2,2-3H3
InChIKeyXZZLJHQKQOEOHZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 52.96
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 2,2-dimethylhex-5-enyl 2-iodoacetate 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

2-[2-(2,2-dimethylhex-5-enoxy)-2-oxoethyl]-7-methyl-5-oxooct-6-enoic acid
CID 157070260
2-carbamoyl-2-methylhex-5-enoic acid
CID 114899922
hex-5-en-2-yl 2-iodoacetate
CID 11065424
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate
CID 132538961
(1-hydroxy-3,3-dimethylhept-6-en-2-yl) carbamate
CID 175585299
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
2-methyl-2-(methylamino)hex-5-enamide
CID 104655918
2,5,5-trimethylnona-1,8-diene
CID 59085403

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhex-5-enyl 2-iodoacetate?
The IUPAC name of 2,2-dimethylhex-5-enyl 2-iodoacetate (CID 89391673) is 2,2-dimethylhex-5-enyl 2-iodoacetate.
What is the SMILES notation for 2,2-dimethylhex-5-enyl 2-iodoacetate?
The canonical SMILES for 2,2-dimethylhex-5-enyl 2-iodoacetate is C=CCCC(C)(C)COC(=O)CI.
What is the InChIKey of 2,2-dimethylhex-5-enyl 2-iodoacetate?
The InChIKey is XZZLJHQKQOEOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO2/c1-4-5-6-10(2,3)8-13-9(12)7-11/h4H,1,5-8H2,2-3H3.
What are the key properties of 2,2-dimethylhex-5-enyl 2-iodoacetate?
2,2-dimethylhex-5-enyl 2-iodoacetate has a molecular weight of 296.15 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-enyl 2-iodoacetate is sourced from PubChem (CID 89391673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).