(2-butanoyloxyphenyl) 9,9-dimethyldecanoate

C22H34O4 — CID 90024927

IUPAC(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
SMILESCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(C)(C)C
InChIInChI=1S/C22H34O4/c1-5-13-20(23)25-18-14-10-11-15-19(18)26-21(24)16-9-7-6-8-12-17-22(2,3)4/h10-11,14-15H,5-9,12-13,16-17H2,1-4H3
InChIKeyYVEGTROTOPIJAW-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.07
Rot. Bonds11

About (2-butanoyloxyphenyl) 9,9-dimethyldecanoate

(2-butanoyloxyphenyl) 9,9-dimethyldecanoate (PubChem CID 90024927) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2-butanoyloxyphenyl) 9,9-dimethyldecanoate.

Molecular Properties

Compound Name(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
PubChem CID90024927
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
SMILESCCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(C)(C)C
InChIInChI=1S/C22H34O4/c1-5-13-20(23)25-18-14-10-11-15-19(18)26-21(24)16-9-7-6-8-12-17-22(2,3)4/h10-11,14-15H,5-9,12-13,16-17H2,1-4H3
InChIKeyYVEGTROTOPIJAW-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.07
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-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
phenyl 6,6-dimethylheptanoate
CID 67351142
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of (2-butanoyloxyphenyl) 9,9-dimethyldecanoate?
The IUPAC name of (2-butanoyloxyphenyl) 9,9-dimethyldecanoate (CID 90024927) is (2-butanoyloxyphenyl) 9,9-dimethyldecanoate.
What is the SMILES notation for (2-butanoyloxyphenyl) 9,9-dimethyldecanoate?
The canonical SMILES for (2-butanoyloxyphenyl) 9,9-dimethyldecanoate is CCCC(=O)Oc1ccccc1OC(=O)CCCCCCCC(C)(C)C.
What is the InChIKey of (2-butanoyloxyphenyl) 9,9-dimethyldecanoate?
The InChIKey is YVEGTROTOPIJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-13-20(23)25-18-14-10-11-15-19(18)26-21(24)16-9-7-6-8-12-17-22(2,3)4/h10-11,14-15H,5-9,12-13,16-17H2,1-4H3.
What are the key properties of (2-butanoyloxyphenyl) 9,9-dimethyldecanoate?
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate has a molecular weight of 362.51 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxyphenyl) 9,9-dimethyldecanoate is sourced from PubChem (CID 90024927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).