(2-propanoyloxyphenyl) 2-propyloctanoate

C20H30O4 — CID 90024709

IUPAC(2-propanoyloxyphenyl) 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)CC
InChIInChI=1S/C20H30O4/c1-4-7-8-9-13-16(12-5-2)20(22)24-18-15-11-10-14-17(18)23-19(21)6-3/h10-11,14-16H,4-9,12-13H2,1-3H3
InChIKeyPFTZOLSZAFMBMF-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.29
Rot. Bonds11

About (2-propanoyloxyphenyl) 2-propyloctanoate

(2-propanoyloxyphenyl) 2-propyloctanoate (PubChem CID 90024709) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2-propanoyloxyphenyl) 2-propyloctanoate.

Molecular Properties

Compound Name(2-propanoyloxyphenyl) 2-propyloctanoate
PubChem CID90024709
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2-propanoyloxyphenyl) 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)CC
InChIInChI=1S/C20H30O4/c1-4-7-8-9-13-16(12-5-2)20(22)24-18-15-11-10-14-17(18)23-19(21)6-3/h10-11,14-16H,4-9,12-13H2,1-3H3
InChIKeyPFTZOLSZAFMBMF-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
2-propyldodecaneperoxoic acid
CID 23173793
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209

Frequently Asked Questions

What is the IUPAC name of (2-propanoyloxyphenyl) 2-propyloctanoate?
The IUPAC name of (2-propanoyloxyphenyl) 2-propyloctanoate (CID 90024709) is (2-propanoyloxyphenyl) 2-propyloctanoate.
What is the SMILES notation for (2-propanoyloxyphenyl) 2-propyloctanoate?
The canonical SMILES for (2-propanoyloxyphenyl) 2-propyloctanoate is CCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)CC.
What is the InChIKey of (2-propanoyloxyphenyl) 2-propyloctanoate?
The InChIKey is PFTZOLSZAFMBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-8-9-13-16(12-5-2)20(22)24-18-15-11-10-14-17(18)23-19(21)6-3/h10-11,14-16H,4-9,12-13H2,1-3H3.
What are the key properties of (2-propanoyloxyphenyl) 2-propyloctanoate?
(2-propanoyloxyphenyl) 2-propyloctanoate has a molecular weight of 334.46 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoyloxyphenyl) 2-propyloctanoate is sourced from PubChem (CID 90024709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).