[cyclobutyl(iodo)methyl] hexadecanoate

C21H39IO2 — CID 172566820

IUPAC[cyclobutyl(iodo)methyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(I)C1CCC1
InChIInChI=1S/C21H39IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-20(23)24-21(22)19-16-15-17-19/h19,21H,2-18H2,1H3
InChIKeyINOMOEIQLODXMP-UHFFFAOYSA-N
MW450.45 g/mol
LogP7.57
Rot. Bonds16

About [cyclobutyl(iodo)methyl] hexadecanoate

[cyclobutyl(iodo)methyl] hexadecanoate (PubChem CID 172566820) has the molecular formula C21H39IO2 and a molecular weight of 450.45 g/mol. Its IUPAC name is [cyclobutyl(iodo)methyl] hexadecanoate.

Molecular Properties

Compound Name[cyclobutyl(iodo)methyl] hexadecanoate
PubChem CID172566820
Molecular FormulaC21H39IO2
Molecular Weight450.45 g/mol
Exact Mass450.20
IUPAC Name[cyclobutyl(iodo)methyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(I)C1CCC1
InChIInChI=1S/C21H39IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-20(23)24-21(22)19-16-15-17-19/h19,21H,2-18H2,1H3
InChIKeyINOMOEIQLODXMP-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.57
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

[cyclopropyl(iodo)methyl] hexadecanoate
CID 172567192
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
propan-2-yl undecanoate
CID 3016538
cyclobutyl pentadecanoate
CID 46229794
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
N,N-dimethylmethanamine;1-iodoethyl tetradecanoate
CID 88793397
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
dihydroxymethyl nonanoate
CID 118275765
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
cyclobutylmethyl octanoate
CID 176885511

Frequently Asked Questions

What is the IUPAC name of [cyclobutyl(iodo)methyl] hexadecanoate?
The IUPAC name of [cyclobutyl(iodo)methyl] hexadecanoate (CID 172566820) is [cyclobutyl(iodo)methyl] hexadecanoate.
What is the SMILES notation for [cyclobutyl(iodo)methyl] hexadecanoate?
The canonical SMILES for [cyclobutyl(iodo)methyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(I)C1CCC1.
What is the InChIKey of [cyclobutyl(iodo)methyl] hexadecanoate?
The InChIKey is INOMOEIQLODXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-20(23)24-21(22)19-16-15-17-19/h19,21H,2-18H2,1H3.
What are the key properties of [cyclobutyl(iodo)methyl] hexadecanoate?
[cyclobutyl(iodo)methyl] hexadecanoate has a molecular weight of 450.45 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclobutyl(iodo)methyl] hexadecanoate is sourced from PubChem (CID 172566820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).