methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate

C21H34O4 — CID 143762717

IUPACmethyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate
SMILESCCOC(C)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1C(=O)OC
InChIInChI=1S/C21H34O4/c1-9-24-15(4)25-19-11-10-16(12-17(19)20(22)23-8)18(14(2)3)13-21(5,6)7/h10-12,14-15,18H,9,13H2,1-8H3
InChIKeyNSAOCYUGDLDRRJ-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.41
Rot. Bonds8

About methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate

methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate (PubChem CID 143762717) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate
PubChem CID143762717
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate
SMILESCCOC(C)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1C(=O)OC
InChIInChI=1S/C21H34O4/c1-9-24-15(4)25-19-11-10-16(12-17(19)20(22)23-8)18(14(2)3)13-21(5,6)7/h10-12,14-15,18H,9,13H2,1-8H3
InChIKeyNSAOCYUGDLDRRJ-UHFFFAOYSA-N
XLogP5.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 2-(1-ethoxy-2-oxoethoxy)-5-fluorobenzoate
CID 23614467
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-1-[1-(2-cyclohexylethoxy)ethoxy]-2-ethoxybenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-yl-2-ethoxyphenol;bis(4-butan-2-ylphenol);methyl 5-butan-2-yl-2-(1-ethoxyethoxy)benzoate;methyl 5-butan-2-yl-2-hydroxybenzoate
CID 158766851
[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate
CID 145349287
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
2-(1-ethoxyethoxy)-5-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]benzamide
CID 21488920
methyl 5-[[(2R)-2-methoxy-2-methylbutanoyl]amino]-2-propan-2-yloxybenzoate
CID 100752495
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159
2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate
CID 177244347
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate?
The IUPAC name of methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate (CID 143762717) is methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate.
What is the SMILES notation for methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate?
The canonical SMILES for methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate is CCOC(C)Oc1ccc(C(CC(C)(C)C)C(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate?
The InChIKey is NSAOCYUGDLDRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-9-24-15(4)25-19-11-10-16(12-17(19)20(22)23-8)18(14(2)3)13-21(5,6)7/h10-12,14-15,18H,9,13H2,1-8H3.
What are the key properties of methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate?
methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate has a molecular weight of 350.50 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate is sourced from PubChem (CID 143762717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).