[2-(2-propyloctanoyloxy)phenyl] undecanoate

C28H46O4 — CID 90024236

IUPAC[2-(2-propyloctanoyloxy)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCCCCC
InChIInChI=1S/C28H46O4/c1-4-7-9-11-12-13-14-16-23-27(29)31-25-21-17-18-22-26(25)32-28(30)24(19-6-3)20-15-10-8-5-2/h17-18,21-22,24H,4-16,19-20,23H2,1-3H3
InChIKeyVFSOBYDDJHPDQX-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.41
Rot. Bonds19

About [2-(2-propyloctanoyloxy)phenyl] undecanoate

[2-(2-propyloctanoyloxy)phenyl] undecanoate (PubChem CID 90024236) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is [2-(2-propyloctanoyloxy)phenyl] undecanoate.

Molecular Properties

Compound Name[2-(2-propyloctanoyloxy)phenyl] undecanoate
PubChem CID90024236
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name[2-(2-propyloctanoyloxy)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCCCCC
InChIInChI=1S/C28H46O4/c1-4-7-9-11-12-13-14-16-23-27(29)31-25-21-17-18-22-26(25)32-28(30)24(19-6-3)20-15-10-8-5-2/h17-18,21-22,24H,4-16,19-20,23H2,1-3H3
InChIKeyVFSOBYDDJHPDQX-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.41
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-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-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921

Frequently Asked Questions

What is the IUPAC name of [2-(2-propyloctanoyloxy)phenyl] undecanoate?
The IUPAC name of [2-(2-propyloctanoyloxy)phenyl] undecanoate (CID 90024236) is [2-(2-propyloctanoyloxy)phenyl] undecanoate.
What is the SMILES notation for [2-(2-propyloctanoyloxy)phenyl] undecanoate?
The canonical SMILES for [2-(2-propyloctanoyloxy)phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCCCCC.
What is the InChIKey of [2-(2-propyloctanoyloxy)phenyl] undecanoate?
The InChIKey is VFSOBYDDJHPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-9-11-12-13-14-16-23-27(29)31-25-21-17-18-22-26(25)32-28(30)24(19-6-3)20-15-10-8-5-2/h17-18,21-22,24H,4-16,19-20,23H2,1-3H3.
What are the key properties of [2-(2-propyloctanoyloxy)phenyl] undecanoate?
[2-(2-propyloctanoyloxy)phenyl] undecanoate has a molecular weight of 446.67 g/mol, XLogP of 8.41, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-propyloctanoyloxy)phenyl] undecanoate is sourced from PubChem (CID 90024236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).