(2,3,5-trimethylphenyl) octanoate

C17H26O2 — CID 177246695

IUPAC(2,3,5-trimethylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(C)cc(C)c1C
InChIInChI=1S/C17H26O2/c1-5-6-7-8-9-10-17(18)19-16-12-13(2)11-14(3)15(16)4/h11-12H,5-10H2,1-4H3
InChIKeyZOQFXLBRKKFWRB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.88
Rot. Bonds7

About (2,3,5-trimethylphenyl) octanoate

(2,3,5-trimethylphenyl) octanoate (PubChem CID 177246695) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (2,3,5-trimethylphenyl) octanoate.

Molecular Properties

Compound Name(2,3,5-trimethylphenyl) octanoate
PubChem CID177246695
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(2,3,5-trimethylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(C)cc(C)c1C
InChIInChI=1S/C17H26O2/c1-5-6-7-8-9-10-17(18)19-16-12-13(2)11-14(3)15(16)4/h11-12H,5-10H2,1-4H3
InChIKeyZOQFXLBRKKFWRB-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trimethylphenyl) octanoate?
The IUPAC name of (2,3,5-trimethylphenyl) octanoate (CID 177246695) is (2,3,5-trimethylphenyl) octanoate.
What is the SMILES notation for (2,3,5-trimethylphenyl) octanoate?
The canonical SMILES for (2,3,5-trimethylphenyl) octanoate is CCCCCCCC(=O)Oc1cc(C)cc(C)c1C.
What is the InChIKey of (2,3,5-trimethylphenyl) octanoate?
The InChIKey is ZOQFXLBRKKFWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-6-7-8-9-10-17(18)19-16-12-13(2)11-14(3)15(16)4/h11-12H,5-10H2,1-4H3.
What are the key properties of (2,3,5-trimethylphenyl) octanoate?
(2,3,5-trimethylphenyl) octanoate has a molecular weight of 262.39 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 (2,3,5-trimethylphenyl) octanoate is sourced from PubChem (CID 177246695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).