1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine

C78H116N2O10 — CID 159927727

IUPAC1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine
SMILESCCCCCCOc1ccc(C)cc1.CCCCCCOc1ccc(C)cc1.CCCCCCOc1ccc(C)cc1C(=O)OC.CCOCCOc1ccc(C)cc1.Cc1ccc(OCCN2CCCC2)cc1.Cc1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C15H22O3.C13H19NO2.C13H19NO.2C13H20O.C11H16O2/c1-4-5-6-7-10-18-14-9-8-12(2)11-13(14)15(16)17-3;1-12-2-4-13(5-3-12)16-11-8-14-6-9-15-10-7-14;1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14;2*1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-3-12-8-9-13-11-6-4-10(2)5-7-11/h8-9,11H,4-7,10H2,1-3H3;2-5H,6-11H2,1H3;4-7H,2-3,8-11H2,1H3;2*7-10H,3-6,11H2,1-2H3;4-7H,3,8-9H2,1-2H3
InChIKeyNZFVNOYXSOUNDF-UHFFFAOYSA-N
MW1241.79 g/mol
LogP18.23
Rot. Bonds32

About 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine

1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine (PubChem CID 159927727) has the molecular formula C78H116N2O10 and a molecular weight of 1241.79 g/mol. Its IUPAC name is 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine
PubChem CID159927727
Molecular FormulaC78H116N2O10
Molecular Weight1241.79 g/mol
Exact Mass1240.86
IUPAC Name1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine
SMILESCCCCCCOc1ccc(C)cc1.CCCCCCOc1ccc(C)cc1.CCCCCCOc1ccc(C)cc1C(=O)OC.CCOCCOc1ccc(C)cc1.Cc1ccc(OCCN2CCCC2)cc1.Cc1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C15H22O3.C13H19NO2.C13H19NO.2C13H20O.C11H16O2/c1-4-5-6-7-10-18-14-9-8-12(2)11-13(14)15(16)17-3;1-12-2-4-13(5-3-12)16-11-8-14-6-9-15-10-7-14;1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14;2*1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-3-12-8-9-13-11-6-4-10(2)5-7-11/h8-9,11H,4-7,10H2,1-3H3;2-5H,6-11H2,1H3;4-7H,2-3,8-11H2,1H3;2*7-10H,3-6,11H2,1-2H3;4-7H,3,8-9H2,1-2H3
InChIKeyNZFVNOYXSOUNDF-UHFFFAOYSA-N
XLogP18.23
TPSA106.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.79
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine (CID 159927727) is 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine is CCCCCCOc1ccc(C)cc1.CCCCCCOc1ccc(C)cc1.CCCCCCOc1ccc(C)cc1C(=O)OC.CCOCCOc1ccc(C)cc1.Cc1ccc(OCCN2CCCC2)cc1.Cc1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine?
The InChIKey is NZFVNOYXSOUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C13H19NO2.C13H19NO.2C13H20O.C11H16O2/c1-4-5-6-7-10-18-14-9-8-12(2)11-13(14)15(16)17-3;1-12-2-4-13(5-3-12)16-11-8-14-6-9-15-10-7-14;1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14;2*1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-3-12-8-9-13-11-6-4-10(2)5-7-11/h8-9,11H,4-7,10H2,1-3H3;2-5H,6-11H2,1H3;4-7H,2-3,8-11H2,1H3;2*7-10H,3-6,11H2,1-2H3;4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine?
1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine has a molecular weight of 1241.79 g/mol, XLogP of 18.23, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethoxy)-4-methylbenzene;bis(1-hexoxy-4-methylbenzene);methyl 2-hexoxy-5-methylbenzoate;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 159927727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).