2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate

C17H29IO6 — CID 122627009

IUPAC2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate
SMILESCC(C)C(=O)CCCCC(=O)OCCOCCOC(C)(C)C(=O)I
InChIInChI=1S/C17H29IO6/c1-13(2)14(19)7-5-6-8-15(20)23-11-9-22-10-12-24-17(3,4)16(18)21/h13H,5-12H2,1-4H3
InChIKeyCIMKPCLSFGMPJT-UHFFFAOYSA-N
MW456.32 g/mol
LogP3.09
Rot. Bonds14

About 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate

2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate (PubChem CID 122627009) has the molecular formula C17H29IO6 and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate.

Molecular Properties

Compound Name2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate
PubChem CID122627009
Molecular FormulaC17H29IO6
Molecular Weight456.32 g/mol
Exact Mass456.10
IUPAC Name2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate
SMILESCC(C)C(=O)CCCCC(=O)OCCOCCOC(C)(C)C(=O)I
InChIInChI=1S/C17H29IO6/c1-13(2)14(19)7-5-6-8-15(20)23-11-9-22-10-12-24-17(3,4)16(18)21/h13H,5-12H2,1-4H3
InChIKeyCIMKPCLSFGMPJT-UHFFFAOYSA-N
XLogP3.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate 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 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate?
The IUPAC name of 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate (CID 122627009) is 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate.
What is the SMILES notation for 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate?
The canonical SMILES for 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate is CC(C)C(=O)CCCCC(=O)OCCOCCOC(C)(C)C(=O)I.
What is the InChIKey of 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate?
The InChIKey is CIMKPCLSFGMPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IO6/c1-13(2)14(19)7-5-6-8-15(20)23-11-9-22-10-12-24-17(3,4)16(18)21/h13H,5-12H2,1-4H3.
What are the key properties of 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate?
2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate has a molecular weight of 456.32 g/mol, XLogP of 3.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate is sourced from PubChem (CID 122627009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).