[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate

C27H36O5 — CID 67875629

IUPAC[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate
SMILESCCCCCCCC(O)CC(=O)CCc1ccccc1OC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C27H36O5/c1-4-5-6-7-8-12-23(28)19-24(29)17-16-21-11-9-10-13-25(21)32-27(30)22-15-14-20(2)26(18-22)31-3/h9-11,13-15,18,23,28H,4-8,12,16-17,19H2,1-3H3
InChIKeyHJKUFDUECLMEME-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.84
Rot. Bonds14

About [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate

[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate (PubChem CID 67875629) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate
PubChem CID67875629
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate
SMILESCCCCCCCC(O)CC(=O)CCc1ccccc1OC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C27H36O5/c1-4-5-6-7-8-12-23(28)19-24(29)17-16-21-11-9-10-13-25(21)32-27(30)22-15-14-20(2)26(18-22)31-3/h9-11,13-15,18,23,28H,4-8,12,16-17,19H2,1-3H3
InChIKeyHJKUFDUECLMEME-UHFFFAOYSA-N
XLogP5.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate (CID 67875629) is [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate is CCCCCCCC(O)CC(=O)CCc1ccccc1OC(=O)c1ccc(C)c(OC)c1.
What is the InChIKey of [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate?
The InChIKey is HJKUFDUECLMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5/c1-4-5-6-7-8-12-23(28)19-24(29)17-16-21-11-9-10-13-25(21)32-27(30)22-15-14-20(2)26(18-22)31-3/h9-11,13-15,18,23,28H,4-8,12,16-17,19H2,1-3H3.
What are the key properties of [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate?
[2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate has a molecular weight of 440.58 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-hydroxy-3-oxododecyl)phenyl] 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 67875629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).