[(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate

C13H21IO2 — CID 89370413

IUPAC[(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate
SMILESCC(/C=C/I)=C\C(C)[C@H](C)OC(=O)C(C)C
InChIInChI=1S/C13H21IO2/c1-9(2)13(15)16-12(5)11(4)8-10(3)6-7-14/h6-9,11-12H,1-5H3/b7-6+,10-8+/t11?,12-/m0/s1
InChIKeyQVUWUBYWNZKKOD-AWAUNZMZSA-N
MW336.21 g/mol
LogP4.11
Rot. Bonds5

About [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate

[(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate (PubChem CID 89370413) has the molecular formula C13H21IO2 and a molecular weight of 336.21 g/mol. Its IUPAC name is [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate
PubChem CID89370413
Molecular FormulaC13H21IO2
Molecular Weight336.21 g/mol
Exact Mass336.06
IUPAC Name[(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate
SMILESCC(/C=C/I)=C\C(C)[C@H](C)OC(=O)C(C)C
InChIInChI=1S/C13H21IO2/c1-9(2)13(15)16-12(5)11(4)8-10(3)6-7-14/h6-9,11-12H,1-5H3/b7-6+,10-8+/t11?,12-/m0/s1
InChIKeyQVUWUBYWNZKKOD-AWAUNZMZSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate?
The IUPAC name of [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate (CID 89370413) is [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate is CC(/C=C/I)=C\C(C)[C@H](C)OC(=O)C(C)C.
What is the InChIKey of [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate?
The InChIKey is QVUWUBYWNZKKOD-AWAUNZMZSA-N. The full InChI is InChI=1S/C13H21IO2/c1-9(2)13(15)16-12(5)11(4)8-10(3)6-7-14/h6-9,11-12H,1-5H3/b7-6+,10-8+/t11?,12-/m0/s1.
What are the key properties of [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate?
[(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate has a molecular weight of 336.21 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6E)-7-iodo-3,5-dimethylhepta-4,6-dien-2-yl] 2-methylpropanoate is sourced from PubChem (CID 89370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).