[(4R)-1-iodopentadecan-4-yl] acetate

C17H33IO2 — CID 10386040

IUPAC[(4R)-1-iodopentadecan-4-yl] acetate
SMILESCCCCCCCCCCC[C@H](CCCI)OC(C)=O
InChIInChI=1S/C17H33IO2/c1-3-4-5-6-7-8-9-10-11-13-17(14-12-15-18)20-16(2)19/h17H,3-15H2,1-2H3/t17-/m1/s1
InChIKeyDLJNPCNGGXDOOT-QGZVFWFLSA-N
MW396.35 g/mol
LogP6.05
Rot. Bonds14

About [(4R)-1-iodopentadecan-4-yl] acetate

[(4R)-1-iodopentadecan-4-yl] acetate (PubChem CID 10386040) has the molecular formula C17H33IO2 and a molecular weight of 396.35 g/mol. Its IUPAC name is [(4R)-1-iodopentadecan-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-1-iodopentadecan-4-yl] acetate
PubChem CID10386040
Molecular FormulaC17H33IO2
Molecular Weight396.35 g/mol
Exact Mass396.15
IUPAC Name[(4R)-1-iodopentadecan-4-yl] acetate
SMILESCCCCCCCCCCC[C@H](CCCI)OC(C)=O
InChIInChI=1S/C17H33IO2/c1-3-4-5-6-7-8-9-10-11-13-17(14-12-15-18)20-16(2)19/h17H,3-15H2,1-2H3/t17-/m1/s1
InChIKeyDLJNPCNGGXDOOT-QGZVFWFLSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
9-acetyloxyhexadecanoic acid
CID 134813994
(14-iodo-2-oxotetradecan-5-yl) acetate
CID 46217136
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
9-acetyloxydocosanoic acid
CID 86038226
1-iodohexan-2-yl acetate
CID 11184782
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
12-acetyloxyoctadecanoate
CID 23370708
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
4-acetyloxynonanoic acid
CID 168891082
(3R)-3-acetyloxynonanoic acid
CID 54016264

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-iodopentadecan-4-yl] acetate?
The IUPAC name of [(4R)-1-iodopentadecan-4-yl] acetate (CID 10386040) is [(4R)-1-iodopentadecan-4-yl] acetate.
What is the SMILES notation for [(4R)-1-iodopentadecan-4-yl] acetate?
The canonical SMILES for [(4R)-1-iodopentadecan-4-yl] acetate is CCCCCCCCCCC[C@H](CCCI)OC(C)=O.
What is the InChIKey of [(4R)-1-iodopentadecan-4-yl] acetate?
The InChIKey is DLJNPCNGGXDOOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H33IO2/c1-3-4-5-6-7-8-9-10-11-13-17(14-12-15-18)20-16(2)19/h17H,3-15H2,1-2H3/t17-/m1/s1.
What are the key properties of [(4R)-1-iodopentadecan-4-yl] acetate?
[(4R)-1-iodopentadecan-4-yl] acetate has a molecular weight of 396.35 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-iodopentadecan-4-yl] acetate is sourced from PubChem (CID 10386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).