[2-(2-propylpentanoyloxy)phenyl] octanoate

C22H34O4 — CID 90024642

IUPAC[2-(2-propylpentanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCC
InChIInChI=1S/C22H34O4/c1-4-7-8-9-10-17-21(23)25-19-15-11-12-16-20(19)26-22(24)18(13-5-2)14-6-3/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKeyFNYYJSGZJKLEHV-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.07
Rot. Bonds13

About [2-(2-propylpentanoyloxy)phenyl] octanoate

[2-(2-propylpentanoyloxy)phenyl] octanoate (PubChem CID 90024642) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(2-propylpentanoyloxy)phenyl] octanoate.

Molecular Properties

Compound Name[2-(2-propylpentanoyloxy)phenyl] octanoate
PubChem CID90024642
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-(2-propylpentanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCC
InChIInChI=1S/C22H34O4/c1-4-7-8-9-10-17-21(23)25-19-15-11-12-16-20(19)26-22(24)18(13-5-2)14-6-3/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKeyFNYYJSGZJKLEHV-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.07
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-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375

Frequently Asked Questions

What is the IUPAC name of [2-(2-propylpentanoyloxy)phenyl] octanoate?
The IUPAC name of [2-(2-propylpentanoyloxy)phenyl] octanoate (CID 90024642) is [2-(2-propylpentanoyloxy)phenyl] octanoate.
What is the SMILES notation for [2-(2-propylpentanoyloxy)phenyl] octanoate?
The canonical SMILES for [2-(2-propylpentanoyloxy)phenyl] octanoate is CCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCC.
What is the InChIKey of [2-(2-propylpentanoyloxy)phenyl] octanoate?
The InChIKey is FNYYJSGZJKLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-7-8-9-10-17-21(23)25-19-15-11-12-16-20(19)26-22(24)18(13-5-2)14-6-3/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3.
What are the key properties of [2-(2-propylpentanoyloxy)phenyl] octanoate?
[2-(2-propylpentanoyloxy)phenyl] octanoate has a molecular weight of 362.51 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-propylpentanoyloxy)phenyl] octanoate is sourced from PubChem (CID 90024642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).