methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate

C19H30O5 — CID 19348584

IUPACmethyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate
SMILESCCOCCOc1ccc(C(CC(=O)OC)CC(C)C)c(OC)c1
InChIInChI=1S/C19H30O5/c1-6-23-9-10-24-16-7-8-17(18(13-16)21-4)15(11-14(2)3)12-19(20)22-5/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeySJIWQWMWSYOSNJ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.80
Rot. Bonds11

About methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate

methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate (PubChem CID 19348584) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate
PubChem CID19348584
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate
SMILESCCOCCOc1ccc(C(CC(=O)OC)CC(C)C)c(OC)c1
InChIInChI=1S/C19H30O5/c1-6-23-9-10-24-16-7-8-17(18(13-16)21-4)15(11-14(2)3)12-19(20)22-5/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeySJIWQWMWSYOSNJ-UHFFFAOYSA-N
XLogP3.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate?
The IUPAC name of methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate (CID 19348584) is methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate.
What is the SMILES notation for methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate?
The canonical SMILES for methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate is CCOCCOc1ccc(C(CC(=O)OC)CC(C)C)c(OC)c1.
What is the InChIKey of methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate?
The InChIKey is SJIWQWMWSYOSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-23-9-10-24-16-7-8-17(18(13-16)21-4)15(11-14(2)3)12-19(20)22-5/h7-8,13-15H,6,9-12H2,1-5H3.
What are the key properties of methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate?
methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate has a molecular weight of 338.44 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate is sourced from PubChem (CID 19348584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).