(2-pentanoyloxyphenyl) 2-propylnonanoate

C23H36O4 — CID 90024509

IUPAC(2-pentanoyloxyphenyl) 2-propylnonanoate
SMILESCCCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)CCCC
InChIInChI=1S/C23H36O4/c1-4-7-9-10-11-15-19(14-6-3)23(25)27-21-17-13-12-16-20(21)26-22(24)18-8-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3
InChIKeyPTIMVISRZSHVPF-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.46
Rot. Bonds14

About (2-pentanoyloxyphenyl) 2-propylnonanoate

(2-pentanoyloxyphenyl) 2-propylnonanoate (PubChem CID 90024509) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (2-pentanoyloxyphenyl) 2-propylnonanoate.

Molecular Properties

Compound Name(2-pentanoyloxyphenyl) 2-propylnonanoate
PubChem CID90024509
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(2-pentanoyloxyphenyl) 2-propylnonanoate
SMILESCCCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)CCCC
InChIInChI=1S/C23H36O4/c1-4-7-9-10-11-15-19(14-6-3)23(25)27-21-17-13-12-16-20(21)26-22(24)18-8-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3
InChIKeyPTIMVISRZSHVPF-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.46
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'}

Analyze (2-pentanoyloxyphenyl) 2-propylnonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672

Frequently Asked Questions

What is the IUPAC name of (2-pentanoyloxyphenyl) 2-propylnonanoate?
The IUPAC name of (2-pentanoyloxyphenyl) 2-propylnonanoate (CID 90024509) is (2-pentanoyloxyphenyl) 2-propylnonanoate.
What is the SMILES notation for (2-pentanoyloxyphenyl) 2-propylnonanoate?
The canonical SMILES for (2-pentanoyloxyphenyl) 2-propylnonanoate is CCCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)CCCC.
What is the InChIKey of (2-pentanoyloxyphenyl) 2-propylnonanoate?
The InChIKey is PTIMVISRZSHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-7-9-10-11-15-19(14-6-3)23(25)27-21-17-13-12-16-20(21)26-22(24)18-8-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3.
What are the key properties of (2-pentanoyloxyphenyl) 2-propylnonanoate?
(2-pentanoyloxyphenyl) 2-propylnonanoate has a molecular weight of 376.54 g/mol, XLogP of 6.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentanoyloxyphenyl) 2-propylnonanoate is sourced from PubChem (CID 90024509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).