hexanoyl 2-iodoheptanoate

C13H23IO3 — CID 174726046

IUPAChexanoyl 2-iodoheptanoate
SMILESCCCCCC(=O)OC(=O)C(I)CCCCC
InChIInChI=1S/C13H23IO3/c1-3-5-7-9-11(14)13(16)17-12(15)10-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyBAGJCYDBDWGMBO-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.02
Rot. Bonds9

About hexanoyl 2-iodoheptanoate

hexanoyl 2-iodoheptanoate (PubChem CID 174726046) has the molecular formula C13H23IO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is hexanoyl 2-iodoheptanoate.

Molecular Properties

Compound Namehexanoyl 2-iodoheptanoate
PubChem CID174726046
Molecular FormulaC13H23IO3
Molecular Weight354.23 g/mol
Exact Mass354.07
IUPAC Namehexanoyl 2-iodoheptanoate
SMILESCCCCCC(=O)OC(=O)C(I)CCCCC
InChIInChI=1S/C13H23IO3/c1-3-5-7-9-11(14)13(16)17-12(15)10-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyBAGJCYDBDWGMBO-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iododecanoyl 2-iododecanoate
CID 171061308
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
CID 172853270
CID 172853270
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
octadecanoyl 18-octyltriacontanoate
CID 87077721
cesium 1-octadecanoyloxy-1-oxopropan-2-olate
CID 23662803
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
dodecanoyl 16-methylheptadecanoate
CID 141056347

Frequently Asked Questions

What is the IUPAC name of hexanoyl 2-iodoheptanoate?
The IUPAC name of hexanoyl 2-iodoheptanoate (CID 174726046) is hexanoyl 2-iodoheptanoate.
What is the SMILES notation for hexanoyl 2-iodoheptanoate?
The canonical SMILES for hexanoyl 2-iodoheptanoate is CCCCCC(=O)OC(=O)C(I)CCCCC.
What is the InChIKey of hexanoyl 2-iodoheptanoate?
The InChIKey is BAGJCYDBDWGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO3/c1-3-5-7-9-11(14)13(16)17-12(15)10-8-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of hexanoyl 2-iodoheptanoate?
hexanoyl 2-iodoheptanoate has a molecular weight of 354.23 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyl 2-iodoheptanoate is sourced from PubChem (CID 174726046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).