(2-pentanoyloxyphenyl) 9-ethylundecanoate

C24H38O4 — CID 90024393

IUPAC(2-pentanoyloxyphenyl) 9-ethylundecanoate
SMILESCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(CC)CC
InChIInChI=1S/C24H38O4/c1-4-7-18-23(25)27-21-16-13-14-17-22(21)28-24(26)19-12-10-8-9-11-15-20(5-2)6-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyPDIMYHJFKAIDSU-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.85
Rot. Bonds15

About (2-pentanoyloxyphenyl) 9-ethylundecanoate

(2-pentanoyloxyphenyl) 9-ethylundecanoate (PubChem CID 90024393) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (2-pentanoyloxyphenyl) 9-ethylundecanoate.

Molecular Properties

Compound Name(2-pentanoyloxyphenyl) 9-ethylundecanoate
PubChem CID90024393
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(2-pentanoyloxyphenyl) 9-ethylundecanoate
SMILESCCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(CC)CC
InChIInChI=1S/C24H38O4/c1-4-7-18-23(25)27-21-16-13-14-17-22(21)28-24(26)19-12-10-8-9-11-15-20(5-2)6-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyPDIMYHJFKAIDSU-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.85
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-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2-(3-ethylpentanoyloxy)phenyl] octanoate
CID 90024392
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of (2-pentanoyloxyphenyl) 9-ethylundecanoate?
The IUPAC name of (2-pentanoyloxyphenyl) 9-ethylundecanoate (CID 90024393) is (2-pentanoyloxyphenyl) 9-ethylundecanoate.
What is the SMILES notation for (2-pentanoyloxyphenyl) 9-ethylundecanoate?
The canonical SMILES for (2-pentanoyloxyphenyl) 9-ethylundecanoate is CCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(CC)CC.
What is the InChIKey of (2-pentanoyloxyphenyl) 9-ethylundecanoate?
The InChIKey is PDIMYHJFKAIDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-7-18-23(25)27-21-16-13-14-17-22(21)28-24(26)19-12-10-8-9-11-15-20(5-2)6-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3.
What are the key properties of (2-pentanoyloxyphenyl) 9-ethylundecanoate?
(2-pentanoyloxyphenyl) 9-ethylundecanoate has a molecular weight of 390.56 g/mol, XLogP of 6.85, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentanoyloxyphenyl) 9-ethylundecanoate is sourced from PubChem (CID 90024393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).