[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate

C12H21IO2 — CID 101266681

IUPAC[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)C=C(C)C)[C@@H](C)CI
InChIInChI=1S/C12H21IO2/c1-8(2)6-9(3)12(10(4)7-13)15-11(5)14/h6,9-10,12H,7H2,1-5H3/t9-,10-,12+/m0/s1
InChIKeyCOPQBCWSZMXFJA-JBLDHEPKSA-N
MW324.20 g/mol
LogP3.59
Rot. Bonds5

About [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate

[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate (PubChem CID 101266681) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate
PubChem CID101266681
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)C=C(C)C)[C@@H](C)CI
InChIInChI=1S/C12H21IO2/c1-8(2)6-9(3)12(10(4)7-13)15-11(5)14/h6,9-10,12H,7H2,1-5H3/t9-,10-,12+/m0/s1
InChIKeyCOPQBCWSZMXFJA-JBLDHEPKSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.59
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 [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate 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 [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate (CID 101266681) is [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate is CC(=O)O[C@H]([C@@H](C)C=C(C)C)[C@@H](C)CI.
What is the InChIKey of [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate?
The InChIKey is COPQBCWSZMXFJA-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H21IO2/c1-8(2)6-9(3)12(10(4)7-13)15-11(5)14/h6,9-10,12H,7H2,1-5H3/t9-,10-,12+/m0/s1.
What are the key properties of [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate?
[(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate has a molecular weight of 324.20 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-1-iodo-2,4,6-trimethylhept-5-en-3-yl] acetate is sourced from PubChem (CID 101266681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).