(2-pentanoyloxyphenyl) 2-methylnonanoate

C21H32O4 — CID 90024209

IUPAC(2-pentanoyloxyphenyl) 2-methylnonanoate
SMILESCCCCCCCC(C)C(=O)Oc1ccccc1OC(=O)CCCC
InChIInChI=1S/C21H32O4/c1-4-6-8-9-10-13-17(3)21(23)25-19-15-12-11-14-18(19)24-20(22)16-7-5-2/h11-12,14-15,17H,4-10,13,16H2,1-3H3
InChIKeyMHDWHMILBYBKDL-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.68
Rot. Bonds12

About (2-pentanoyloxyphenyl) 2-methylnonanoate

(2-pentanoyloxyphenyl) 2-methylnonanoate (PubChem CID 90024209) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2-pentanoyloxyphenyl) 2-methylnonanoate.

Molecular Properties

Compound Name(2-pentanoyloxyphenyl) 2-methylnonanoate
PubChem CID90024209
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2-pentanoyloxyphenyl) 2-methylnonanoate
SMILESCCCCCCCC(C)C(=O)Oc1ccccc1OC(=O)CCCC
InChIInChI=1S/C21H32O4/c1-4-6-8-9-10-13-17(3)21(23)25-19-15-12-11-14-18(19)24-20(22)16-7-5-2/h11-12,14-15,17H,4-10,13,16H2,1-3H3
InChIKeyMHDWHMILBYBKDL-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.68
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-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587

Frequently Asked Questions

What is the IUPAC name of (2-pentanoyloxyphenyl) 2-methylnonanoate?
The IUPAC name of (2-pentanoyloxyphenyl) 2-methylnonanoate (CID 90024209) is (2-pentanoyloxyphenyl) 2-methylnonanoate.
What is the SMILES notation for (2-pentanoyloxyphenyl) 2-methylnonanoate?
The canonical SMILES for (2-pentanoyloxyphenyl) 2-methylnonanoate is CCCCCCCC(C)C(=O)Oc1ccccc1OC(=O)CCCC.
What is the InChIKey of (2-pentanoyloxyphenyl) 2-methylnonanoate?
The InChIKey is MHDWHMILBYBKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-6-8-9-10-13-17(3)21(23)25-19-15-12-11-14-18(19)24-20(22)16-7-5-2/h11-12,14-15,17H,4-10,13,16H2,1-3H3.
What are the key properties of (2-pentanoyloxyphenyl) 2-methylnonanoate?
(2-pentanoyloxyphenyl) 2-methylnonanoate has a molecular weight of 348.48 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentanoyloxyphenyl) 2-methylnonanoate is sourced from PubChem (CID 90024209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).