(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate

C21H32O4 — CID 90025157

IUPAC(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
SMILESCCCCCCC(=O)Oc1ccccc1OC(=O)CCCC(C)(C)C
InChIInChI=1S/C21H32O4/c1-5-6-7-8-14-19(22)24-17-12-9-10-13-18(17)25-20(23)15-11-16-21(2,3)4/h9-10,12-13H,5-8,11,14-16H2,1-4H3
InChIKeyDWLLJUZJFZOKMA-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.68
Rot. Bonds10

About (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate

(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate (PubChem CID 90025157) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate.

Molecular Properties

Compound Name(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
PubChem CID90025157
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
SMILESCCCCCCC(=O)Oc1ccccc1OC(=O)CCCC(C)(C)C
InChIInChI=1S/C21H32O4/c1-5-6-7-8-14-19(22)24-17-12-9-10-13-18(17)25-20(23)15-11-16-21(2,3)4/h9-10,12-13H,5-8,11,14-16H2,1-4H3
InChIKeyDWLLJUZJFZOKMA-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[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-heptanoyloxyphenyl) 5,5-dimethylhexanoate?
The IUPAC name of (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate (CID 90025157) is (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate.
What is the SMILES notation for (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate?
The canonical SMILES for (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate is CCCCCCC(=O)Oc1ccccc1OC(=O)CCCC(C)(C)C.
What is the InChIKey of (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate?
The InChIKey is DWLLJUZJFZOKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-6-7-8-14-19(22)24-17-12-9-10-13-18(17)25-20(23)15-11-16-21(2,3)4/h9-10,12-13H,5-8,11,14-16H2,1-4H3.
What are the key properties of (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate?
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate has a molecular weight of 348.48 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxyphenyl) 5,5-dimethylhexanoate is sourced from PubChem (CID 90025157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).