(1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate

C13H21IO3 — CID 87556957

IUPAC(1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OC(CCC)C(=O)CI
InChIInChI=1S/C13H21IO3/c1-5-7-11(10(15)9-14)17-12(16)8-13(3,4)6-2/h6,11H,2,5,7-9H2,1,3-4H3
InChIKeyYQEIOGMRCZNRII-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.30
Rot. Bonds8

About (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate

(1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate (PubChem CID 87556957) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Name(1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate
PubChem CID87556957
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Name(1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OC(CCC)C(=O)CI
InChIInChI=1S/C13H21IO3/c1-5-7-11(10(15)9-14)17-12(16)8-13(3,4)6-2/h6,11H,2,5,7-9H2,1,3-4H3
InChIKeyYQEIOGMRCZNRII-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate?
The IUPAC name of (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate (CID 87556957) is (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate.
What is the SMILES notation for (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate?
The canonical SMILES for (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate is C=CC(C)(C)CC(=O)OC(CCC)C(=O)CI.
What is the InChIKey of (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate?
The InChIKey is YQEIOGMRCZNRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IO3/c1-5-7-11(10(15)9-14)17-12(16)8-13(3,4)6-2/h6,11H,2,5,7-9H2,1,3-4H3.
What are the key properties of (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate?
(1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate has a molecular weight of 352.21 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate is sourced from PubChem (CID 87556957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).