1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate

C21H34O3 — CID 123886025

IUPAC1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate
SMILESCCC(C)(C)C(CC(C)(C)C)c1ccc(C(=O)OC(C)OC)cc1
InChIInChI=1S/C21H34O3/c1-9-21(6,7)18(14-20(3,4)5)16-10-12-17(13-11-16)19(22)24-15(2)23-8/h10-13,15,18H,9,14H2,1-8H3
InChIKeyHLYBDRRROITRBH-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.79
Rot. Bonds7

About 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate

1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate (PubChem CID 123886025) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate.

Molecular Properties

Compound Name1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate
PubChem CID123886025
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate
SMILESCCC(C)(C)C(CC(C)(C)C)c1ccc(C(=O)OC(C)OC)cc1
InChIInChI=1S/C21H34O3/c1-9-21(6,7)18(14-20(3,4)5)16-10-12-17(13-11-16)19(22)24-15(2)23-8/h10-13,15,18H,9,14H2,1-8H3
InChIKeyHLYBDRRROITRBH-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
N,N-bis(2-hydroxyethyl)-4-(2,2,5,5-tetramethylheptan-4-yl)benzamide
CID 174314090
1-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66963212
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate
CID 123657460
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
propan-2-yl 4-ethylbenzoate
CID 583760
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate?
The IUPAC name of 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate (CID 123886025) is 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate.
What is the SMILES notation for 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate?
The canonical SMILES for 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate is CCC(C)(C)C(CC(C)(C)C)c1ccc(C(=O)OC(C)OC)cc1.
What is the InChIKey of 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate?
The InChIKey is HLYBDRRROITRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-9-21(6,7)18(14-20(3,4)5)16-10-12-17(13-11-16)19(22)24-15(2)23-8/h10-13,15,18H,9,14H2,1-8H3.
What are the key properties of 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate?
1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate has a molecular weight of 334.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 4-(2,2,5,5-tetramethylheptan-4-yl)benzoate is sourced from PubChem (CID 123886025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).