ethyl 6-iodo-2-phenylheptanoate

C15H21IO2 — CID 14968956

IUPACethyl 6-iodo-2-phenylheptanoate
SMILESCCOC(=O)C(CCCC(C)I)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-3-18-15(17)14(11-7-8-12(2)16)13-9-5-4-6-10-13/h4-6,9-10,12,14H,3,7-8,11H2,1-2H3
InChIKeyFMSMWQXMAYXJTQ-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.33
Rot. Bonds7

About ethyl 6-iodo-2-phenylheptanoate

ethyl 6-iodo-2-phenylheptanoate (PubChem CID 14968956) has the molecular formula C15H21IO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is ethyl 6-iodo-2-phenylheptanoate.

Molecular Properties

Compound Nameethyl 6-iodo-2-phenylheptanoate
PubChem CID14968956
Molecular FormulaC15H21IO2
Molecular Weight360.24 g/mol
Exact Mass360.06
IUPAC Nameethyl 6-iodo-2-phenylheptanoate
SMILESCCOC(=O)C(CCCC(C)I)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-3-18-15(17)14(11-7-8-12(2)16)13-9-5-4-6-10-13/h4-6,9-10,12,14H,3,7-8,11H2,1-2H3
InChIKeyFMSMWQXMAYXJTQ-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-2-phenylheptanoic acid
CID 134916337
ethyl 2-phenylbutanoate;sulfane
CID 174662373
methyl 2-phenylheptanoate
CID 143443478
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819
butyl 2-phenyltetradecanoate
CID 70564720
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-2-phenylheptanoate?
The IUPAC name of ethyl 6-iodo-2-phenylheptanoate (CID 14968956) is ethyl 6-iodo-2-phenylheptanoate.
What is the SMILES notation for ethyl 6-iodo-2-phenylheptanoate?
The canonical SMILES for ethyl 6-iodo-2-phenylheptanoate is CCOC(=O)C(CCCC(C)I)c1ccccc1.
What is the InChIKey of ethyl 6-iodo-2-phenylheptanoate?
The InChIKey is FMSMWQXMAYXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO2/c1-3-18-15(17)14(11-7-8-12(2)16)13-9-5-4-6-10-13/h4-6,9-10,12,14H,3,7-8,11H2,1-2H3.
What are the key properties of ethyl 6-iodo-2-phenylheptanoate?
ethyl 6-iodo-2-phenylheptanoate has a molecular weight of 360.24 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-2-phenylheptanoate is sourced from PubChem (CID 14968956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).