[cyclopropyl(iodo)methyl] hexadecanoate

C20H37IO2 — CID 172567192

IUPAC[cyclopropyl(iodo)methyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(I)C1CC1
InChIInChI=1S/C20H37IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-20(21)18-16-17-18/h18,20H,2-17H2,1H3
InChIKeyFQJLBLHIFKSRGZ-UHFFFAOYSA-N
MW436.42 g/mol
LogP7.18
Rot. Bonds16

About [cyclopropyl(iodo)methyl] hexadecanoate

[cyclopropyl(iodo)methyl] hexadecanoate (PubChem CID 172567192) has the molecular formula C20H37IO2 and a molecular weight of 436.42 g/mol. Its IUPAC name is [cyclopropyl(iodo)methyl] hexadecanoate.

Molecular Properties

Compound Name[cyclopropyl(iodo)methyl] hexadecanoate
PubChem CID172567192
Molecular FormulaC20H37IO2
Molecular Weight436.42 g/mol
Exact Mass436.18
IUPAC Name[cyclopropyl(iodo)methyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(I)C1CC1
InChIInChI=1S/C20H37IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-20(21)18-16-17-18/h18,20H,2-17H2,1H3
InChIKeyFQJLBLHIFKSRGZ-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 57.18
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

[cyclobutyl(iodo)methyl] hexadecanoate
CID 172566820
propan-2-yl undecanoate
CID 3016538
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-cyclopropylundecyl 8-bromooctanoate
CID 171562273
N,N-dimethylmethanamine;1-iodoethyl tetradecanoate
CID 88793397
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dihydroxymethyl nonanoate
CID 118275765
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl(iodo)methyl] hexadecanoate?
The IUPAC name of [cyclopropyl(iodo)methyl] hexadecanoate (CID 172567192) is [cyclopropyl(iodo)methyl] hexadecanoate.
What is the SMILES notation for [cyclopropyl(iodo)methyl] hexadecanoate?
The canonical SMILES for [cyclopropyl(iodo)methyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(I)C1CC1.
What is the InChIKey of [cyclopropyl(iodo)methyl] hexadecanoate?
The InChIKey is FQJLBLHIFKSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-20(21)18-16-17-18/h18,20H,2-17H2,1H3.
What are the key properties of [cyclopropyl(iodo)methyl] hexadecanoate?
[cyclopropyl(iodo)methyl] hexadecanoate has a molecular weight of 436.42 g/mol, XLogP of 7.18, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl(iodo)methyl] hexadecanoate is sourced from PubChem (CID 172567192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).