[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate

C24H38O4 — CID 90024625

IUPAC[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccccc1OC(=O)CCC(C)(C)C
InChIInChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-17-22(25)27-20-15-13-14-16-21(20)28-23(26)18-19-24(2,3)4/h13-16H,5-12,17-19H2,1-4H3
InChIKeyVLIPUYJIUFWBEE-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.85
Rot. Bonds13

About [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate

[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate (PubChem CID 90024625) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate.

Molecular Properties

Compound Name[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
PubChem CID90024625
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccccc1OC(=O)CCC(C)(C)C
InChIInChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-17-22(25)27-20-15-13-14-16-21(20)28-23(26)18-19-24(2,3)4/h13-16H,5-12,17-19H2,1-4H3
InChIKeyVLIPUYJIUFWBEE-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate?
The IUPAC name of [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate (CID 90024625) is [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate.
What is the SMILES notation for [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate?
The canonical SMILES for [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccccc1OC(=O)CCC(C)(C)C.
What is the InChIKey of [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate?
The InChIKey is VLIPUYJIUFWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-17-22(25)27-20-15-13-14-16-21(20)28-23(26)18-19-24(2,3)4/h13-16H,5-12,17-19H2,1-4H3.
What are the key properties of [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate?
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate has a molecular weight of 390.56 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate is sourced from PubChem (CID 90024625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).