iodo 3-methyl-2-phenyloctanoate

C15H21IO2 — CID 143248949

IUPACiodo 3-methyl-2-phenyloctanoate
SMILESCCCCCC(C)C(C(=O)OI)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-3-4-6-9-12(2)14(15(17)18-16)13-10-7-5-8-11-13/h5,7-8,10-12,14H,3-4,6,9H2,1-2H3
InChIKeyUFGKYBCTUOSJJN-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.88
Rot. Bonds7

About iodo 3-methyl-2-phenyloctanoate

iodo 3-methyl-2-phenyloctanoate (PubChem CID 143248949) has the molecular formula C15H21IO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is iodo 3-methyl-2-phenyloctanoate.

Molecular Properties

Compound Nameiodo 3-methyl-2-phenyloctanoate
PubChem CID143248949
Molecular FormulaC15H21IO2
Molecular Weight360.24 g/mol
Exact Mass360.06
IUPAC Nameiodo 3-methyl-2-phenyloctanoate
SMILESCCCCCC(C)C(C(=O)OI)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-3-4-6-9-12(2)14(15(17)18-16)13-10-7-5-8-11-13/h5,7-8,10-12,14H,3-4,6,9H2,1-2H3
InChIKeyUFGKYBCTUOSJJN-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-phenyloctanamide
CID 70389819
propan-2-yl 2-phenylheptanoate
CID 11075819
2-(2-iodophenyl)-3-methylnonanoic acid
CID 91011981
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
1-phenylethyl 2-methyloctanoate
CID 121241177
5-phenylhexyl hexanoate
CID 101292580
2-phenylheptanamide
CID 67221214
2-phenylheptyl hydrogen carbonate
CID 67179630
1-phenylhexyl benzoate
CID 57263824
1-phenylethyl 2-butyloctanoate
CID 129279140
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405

Frequently Asked Questions

What is the IUPAC name of iodo 3-methyl-2-phenyloctanoate?
The IUPAC name of iodo 3-methyl-2-phenyloctanoate (CID 143248949) is iodo 3-methyl-2-phenyloctanoate.
What is the SMILES notation for iodo 3-methyl-2-phenyloctanoate?
The canonical SMILES for iodo 3-methyl-2-phenyloctanoate is CCCCCC(C)C(C(=O)OI)c1ccccc1.
What is the InChIKey of iodo 3-methyl-2-phenyloctanoate?
The InChIKey is UFGKYBCTUOSJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO2/c1-3-4-6-9-12(2)14(15(17)18-16)13-10-7-5-8-11-13/h5,7-8,10-12,14H,3-4,6,9H2,1-2H3.
What are the key properties of iodo 3-methyl-2-phenyloctanoate?
iodo 3-methyl-2-phenyloctanoate has a molecular weight of 360.24 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 3-methyl-2-phenyloctanoate is sourced from PubChem (CID 143248949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).