1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate

C20H24O5 — CID 141346801

IUPAC1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1c2cccccc-2c(C(=O)OC)c1OCC
InChIInChI=1S/C20H24O5/c1-4-6-10-13-25-20(22)17-15-12-9-7-8-11-14(15)16(19(21)23-3)18(17)24-5-2/h7-9,11-12H,4-6,10,13H2,1-3H3
InChIKeyWFFOAOXESXCTBZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.32
Rot. Bonds8

About 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate

1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate (PubChem CID 141346801) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
PubChem CID141346801
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
SMILESCCCCCOC(=O)c1c2cccccc-2c(C(=O)OC)c1OCC
InChIInChI=1S/C20H24O5/c1-4-6-10-13-25-20(22)17-15-12-9-7-8-11-14(15)16(19(21)23-3)18(17)24-5-2/h7-9,11-12H,4-6,10,13H2,1-3H3
InChIKeyWFFOAOXESXCTBZ-UHFFFAOYSA-N
XLogP4.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.32
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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Related Compounds

diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate
CID 141346810
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
CID 162308343
CID 162308343

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate (CID 141346801) is 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate is CCCCCOC(=O)c1c2cccccc-2c(C(=O)OC)c1OCC.
What is the InChIKey of 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate?
The InChIKey is WFFOAOXESXCTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-6-10-13-25-20(22)17-15-12-9-7-8-11-14(15)16(19(21)23-3)18(17)24-5-2/h7-9,11-12H,4-6,10,13H2,1-3H3.
What are the key properties of 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate?
1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate is sourced from PubChem (CID 141346801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).