(2-propanoyloxyphenyl) 8,8-dimethylnonanoate

C20H30O4 — CID 90024065

IUPAC(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
SMILESCCC(=O)Oc1ccccc1OC(=O)CCCCCCC(C)(C)C
InChIInChI=1S/C20H30O4/c1-5-18(21)23-16-12-9-10-13-17(16)24-19(22)14-8-6-7-11-15-20(2,3)4/h9-10,12-13H,5-8,11,14-15H2,1-4H3
InChIKeyWVUQOGFIXDYTQS-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.29
Rot. Bonds9

About (2-propanoyloxyphenyl) 8,8-dimethylnonanoate

(2-propanoyloxyphenyl) 8,8-dimethylnonanoate (PubChem CID 90024065) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2-propanoyloxyphenyl) 8,8-dimethylnonanoate.

Molecular Properties

Compound Name(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
PubChem CID90024065
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
SMILESCCC(=O)Oc1ccccc1OC(=O)CCCCCCC(C)(C)C
InChIInChI=1S/C20H30O4/c1-5-18(21)23-16-12-9-10-13-17(16)24-19(22)14-8-6-7-11-15-20(2,3)4/h9-10,12-13H,5-8,11,14-15H2,1-4H3
InChIKeyWVUQOGFIXDYTQS-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.29
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-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
phenyl 6,6-dimethylheptanoate
CID 67351142
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041

Frequently Asked Questions

What is the IUPAC name of (2-propanoyloxyphenyl) 8,8-dimethylnonanoate?
The IUPAC name of (2-propanoyloxyphenyl) 8,8-dimethylnonanoate (CID 90024065) is (2-propanoyloxyphenyl) 8,8-dimethylnonanoate.
What is the SMILES notation for (2-propanoyloxyphenyl) 8,8-dimethylnonanoate?
The canonical SMILES for (2-propanoyloxyphenyl) 8,8-dimethylnonanoate is CCC(=O)Oc1ccccc1OC(=O)CCCCCCC(C)(C)C.
What is the InChIKey of (2-propanoyloxyphenyl) 8,8-dimethylnonanoate?
The InChIKey is WVUQOGFIXDYTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-18(21)23-16-12-9-10-13-17(16)24-19(22)14-8-6-7-11-15-20(2,3)4/h9-10,12-13H,5-8,11,14-15H2,1-4H3.
What are the key properties of (2-propanoyloxyphenyl) 8,8-dimethylnonanoate?
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate has a molecular weight of 334.46 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoyloxyphenyl) 8,8-dimethylnonanoate is sourced from PubChem (CID 90024065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).