(14-iodo-2-oxotetradecan-5-yl) acetate

C16H29IO3 — CID 46217136

IUPAC(14-iodo-2-oxotetradecan-5-yl) acetate
SMILESCC(=O)CCC(CCCCCCCCCI)OC(C)=O
InChIInChI=1S/C16H29IO3/c1-14(18)11-12-16(20-15(2)19)10-8-6-4-3-5-7-9-13-17/h16H,3-13H2,1-2H3
InChIKeyPAKWPDNLIIHOLG-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.84
Rot. Bonds13

About (14-iodo-2-oxotetradecan-5-yl) acetate

(14-iodo-2-oxotetradecan-5-yl) acetate (PubChem CID 46217136) has the molecular formula C16H29IO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is (14-iodo-2-oxotetradecan-5-yl) acetate.

Molecular Properties

Compound Name(14-iodo-2-oxotetradecan-5-yl) acetate
PubChem CID46217136
Molecular FormulaC16H29IO3
Molecular Weight396.31 g/mol
Exact Mass396.12
IUPAC Name(14-iodo-2-oxotetradecan-5-yl) acetate
SMILESCC(=O)CCC(CCCCCCCCCI)OC(C)=O
InChIInChI=1S/C16H29IO3/c1-14(18)11-12-16(20-15(2)19)10-8-6-4-3-5-7-9-13-17/h16H,3-13H2,1-2H3
InChIKeyPAKWPDNLIIHOLG-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.84
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (14-iodo-2-oxotetradecan-5-yl) acetate?
The IUPAC name of (14-iodo-2-oxotetradecan-5-yl) acetate (CID 46217136) is (14-iodo-2-oxotetradecan-5-yl) acetate.
What is the SMILES notation for (14-iodo-2-oxotetradecan-5-yl) acetate?
The canonical SMILES for (14-iodo-2-oxotetradecan-5-yl) acetate is CC(=O)CCC(CCCCCCCCCI)OC(C)=O.
What is the InChIKey of (14-iodo-2-oxotetradecan-5-yl) acetate?
The InChIKey is PAKWPDNLIIHOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO3/c1-14(18)11-12-16(20-15(2)19)10-8-6-4-3-5-7-9-13-17/h16H,3-13H2,1-2H3.
What are the key properties of (14-iodo-2-oxotetradecan-5-yl) acetate?
(14-iodo-2-oxotetradecan-5-yl) acetate has a molecular weight of 396.31 g/mol, XLogP of 4.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14-iodo-2-oxotetradecan-5-yl) acetate is sourced from PubChem (CID 46217136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).