1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate

C21H32O5 — CID 91705501

IUPAC1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1OC
InChIInChI=1S/C21H32O5/c1-6-9-10-11-14-25-19(22)21(7-2,8-3)20(23)26-18-15-16(4)12-13-17(18)24-5/h12-13,15H,6-11,14H2,1-5H3
InChIKeyZRNGLGIHWYCJIA-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.84
Rot. Bonds11

About 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate

1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate (PubChem CID 91705501) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
PubChem CID91705501
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1OC
InChIInChI=1S/C21H32O5/c1-6-9-10-11-14-25-19(22)21(7-2,8-3)20(23)26-18-15-16(4)12-13-17(18)24-5/h12-13,15H,6-11,14H2,1-5H3
InChIKeyZRNGLGIHWYCJIA-UHFFFAOYSA-N
XLogP4.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate (CID 91705501) is 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1OC.
What is the InChIKey of 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate?
The InChIKey is ZRNGLGIHWYCJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-9-10-11-14-25-19(22)21(7-2,8-3)20(23)26-18-15-16(4)12-13-17(18)24-5/h12-13,15H,6-11,14H2,1-5H3.
What are the key properties of 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate?
1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate has a molecular weight of 364.48 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91705501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).