2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate

C19H30O5 — CID 118042291

IUPAC2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1c(COC)cc(C)cc1COC
InChIInChI=1S/C19H30O5/c1-7-19(3,4)18(20)24-9-8-23-17-15(12-21-5)10-14(2)11-16(17)13-22-6/h10-11H,7-9,12-13H2,1-6H3
InChIKeyYVASDTPBPUFWQR-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.65
Rot. Bonds10

About 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate

2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 118042291) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
PubChem CID118042291
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1c(COC)cc(C)cc1COC
InChIInChI=1S/C19H30O5/c1-7-19(3,4)18(20)24-9-8-23-17-15(12-21-5)10-14(2)11-16(17)13-22-6/h10-11H,7-9,12-13H2,1-6H3
InChIKeyYVASDTPBPUFWQR-UHFFFAOYSA-N
XLogP3.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,4-Bis(1,1-dimethylpropyl)phenoxy)acetic acid
CID 83411
4-(2,4-Bis(tert-pentyl)phenoxy)butyric acid
CID 170898
ethyl 2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
CID 2902717
7-Methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 5317839
[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24894414
2-(2,4-Di-tert-butylphenoxy)acetic acid
CID 794760
2,6-Dimethylphenyl 2-(4-methylphenoxy)acetate
CID 723853
2-[(3,4,8-Trimethyl-2-oxo-1-benzopyran-7-yl)oxy]acetic acid prop-2-enyl ester
CID 2247967
(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid
CID 10334980
5-[4-[3-[4-(2-Hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56668658
(2,6-Ditert-butyl-4-methylphenyl) acetate
CID 313144
2,4-Dit-butylphenyl 5-hydroxypentanoate
CID 605777

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate (CID 118042291) is 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOc1c(COC)cc(C)cc1COC.
What is the InChIKey of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is YVASDTPBPUFWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-7-19(3,4)18(20)24-9-8-23-17-15(12-21-5)10-14(2)11-16(17)13-22-6/h10-11H,7-9,12-13H2,1-6H3.
What are the key properties of 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate?
2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 338.44 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118042291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).