1-phenylethyl 2-methyloctanoate

C17H26O2 — CID 121241177

IUPAC1-phenylethyl 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C17H26O2/c1-4-5-6-8-11-14(2)17(18)19-15(3)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3
InChIKeyOFFODHZJYXTTOX-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.90
Rot. Bonds8

About 1-phenylethyl 2-methyloctanoate

1-phenylethyl 2-methyloctanoate (PubChem CID 121241177) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-phenylethyl 2-methyloctanoate.

Molecular Properties

Compound Name1-phenylethyl 2-methyloctanoate
PubChem CID121241177
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-phenylethyl 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C17H26O2/c1-4-5-6-8-11-14(2)17(18)19-15(3)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3
InChIKeyOFFODHZJYXTTOX-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl 2-butyloctanoate
CID 129279140
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
CID 22913241
1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
CID 22913404
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
propan-2-yl 2-phenylheptanoate
CID 11075819
1-phenylethyl 3-(ethylamino)-2-methylpropanoate
CID 62852098
octadecan-2-yl 2-methylnonadecanoate
CID 58960721

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-methyloctanoate?
The IUPAC name of 1-phenylethyl 2-methyloctanoate (CID 121241177) is 1-phenylethyl 2-methyloctanoate.
What is the SMILES notation for 1-phenylethyl 2-methyloctanoate?
The canonical SMILES for 1-phenylethyl 2-methyloctanoate is CCCCCCC(C)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-methyloctanoate?
The InChIKey is OFFODHZJYXTTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-5-6-8-11-14(2)17(18)19-15(3)16-12-9-7-10-13-16/h7,9-10,12-15H,4-6,8,11H2,1-3H3.
What are the key properties of 1-phenylethyl 2-methyloctanoate?
1-phenylethyl 2-methyloctanoate has a molecular weight of 262.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-methyloctanoate is sourced from PubChem (CID 121241177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).