octyl 3-methoxy-2-phenylpropanoate

C18H28O3 — CID 138629513

IUPACoctyl 3-methoxy-2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(COC)c1ccccc1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-11-14-21-18(19)17(15-20-2)16-12-9-8-10-13-16/h8-10,12-13,17H,3-7,11,14-15H2,1-2H3
InChIKeyGFLLUBJMXBTWJJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.32
Rot. Bonds11

About octyl 3-methoxy-2-phenylpropanoate

octyl 3-methoxy-2-phenylpropanoate (PubChem CID 138629513) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is octyl 3-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Nameoctyl 3-methoxy-2-phenylpropanoate
PubChem CID138629513
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameoctyl 3-methoxy-2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(COC)c1ccccc1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-11-14-21-18(19)17(15-20-2)16-12-9-8-10-13-16/h8-10,12-13,17H,3-7,11,14-15H2,1-2H3
InChIKeyGFLLUBJMXBTWJJ-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
heptyl 2-phenylhexanoate
CID 67351180
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
dihexyl 2-phenylpropanedioate
CID 19931020
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237

Frequently Asked Questions

What is the IUPAC name of octyl 3-methoxy-2-phenylpropanoate?
The IUPAC name of octyl 3-methoxy-2-phenylpropanoate (CID 138629513) is octyl 3-methoxy-2-phenylpropanoate.
What is the SMILES notation for octyl 3-methoxy-2-phenylpropanoate?
The canonical SMILES for octyl 3-methoxy-2-phenylpropanoate is CCCCCCCCOC(=O)C(COC)c1ccccc1.
What is the InChIKey of octyl 3-methoxy-2-phenylpropanoate?
The InChIKey is GFLLUBJMXBTWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-4-5-6-7-11-14-21-18(19)17(15-20-2)16-12-9-8-10-13-16/h8-10,12-13,17H,3-7,11,14-15H2,1-2H3.
What are the key properties of octyl 3-methoxy-2-phenylpropanoate?
octyl 3-methoxy-2-phenylpropanoate has a molecular weight of 292.42 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-methoxy-2-phenylpropanoate is sourced from PubChem (CID 138629513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).