(2-octanoyloxyphenyl) 7-ethylnonanoate

C25H40O4 — CID 90024672

IUPAC(2-octanoyloxyphenyl) 7-ethylnonanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCC(CC)CC
InChIInChI=1S/C25H40O4/c1-4-7-8-9-12-19-24(26)28-22-17-14-15-18-23(22)29-25(27)20-13-10-11-16-21(5-2)6-3/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3
InChIKeyNHWQBCFUDCBJEY-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.24
Rot. Bonds16

About (2-octanoyloxyphenyl) 7-ethylnonanoate

(2-octanoyloxyphenyl) 7-ethylnonanoate (PubChem CID 90024672) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2-octanoyloxyphenyl) 7-ethylnonanoate.

Molecular Properties

Compound Name(2-octanoyloxyphenyl) 7-ethylnonanoate
PubChem CID90024672
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(2-octanoyloxyphenyl) 7-ethylnonanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCC(CC)CC
InChIInChI=1S/C25H40O4/c1-4-7-8-9-12-19-24(26)28-22-17-14-15-18-23(22)29-25(27)20-13-10-11-16-21(5-2)6-3/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3
InChIKeyNHWQBCFUDCBJEY-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.24
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-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976

Frequently Asked Questions

What is the IUPAC name of (2-octanoyloxyphenyl) 7-ethylnonanoate?
The IUPAC name of (2-octanoyloxyphenyl) 7-ethylnonanoate (CID 90024672) is (2-octanoyloxyphenyl) 7-ethylnonanoate.
What is the SMILES notation for (2-octanoyloxyphenyl) 7-ethylnonanoate?
The canonical SMILES for (2-octanoyloxyphenyl) 7-ethylnonanoate is CCCCCCCC(=O)Oc1ccccc1OC(=O)CCCCCC(CC)CC.
What is the InChIKey of (2-octanoyloxyphenyl) 7-ethylnonanoate?
The InChIKey is NHWQBCFUDCBJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-7-8-9-12-19-24(26)28-22-17-14-15-18-23(22)29-25(27)20-13-10-11-16-21(5-2)6-3/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3.
What are the key properties of (2-octanoyloxyphenyl) 7-ethylnonanoate?
(2-octanoyloxyphenyl) 7-ethylnonanoate has a molecular weight of 404.59 g/mol, XLogP of 7.24, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octanoyloxyphenyl) 7-ethylnonanoate is sourced from PubChem (CID 90024672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).