decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate

C26H36O5 — CID 135297927

IUPACdecyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(OCCOc2ccccc2)c(CO)c1
InChIInChI=1S/C26H36O5/c1-2-3-4-5-6-7-8-12-17-31-26(28)22-15-16-25(23(20-22)21-27)30-19-18-29-24-13-10-9-11-14-24/h9-11,13-16,20,27H,2-8,12,17-19,21H2,1H3
InChIKeyXVAFDVXVKDYZOQ-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.93
Rot. Bonds16

About decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate

decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate (PubChem CID 135297927) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Namedecyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate
PubChem CID135297927
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namedecyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(OCCOc2ccccc2)c(CO)c1
InChIInChI=1S/C26H36O5/c1-2-3-4-5-6-7-8-12-17-31-26(28)22-15-16-25(23(20-22)21-27)30-19-18-29-24-13-10-9-11-14-24/h9-11,13-16,20,27H,2-8,12,17-19,21H2,1H3
InChIKeyXVAFDVXVKDYZOQ-UHFFFAOYSA-N
XLogP5.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
hexyl benzoate
CID 23235
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate
CID 126612109
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate?
The IUPAC name of decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate (CID 135297927) is decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate is CCCCCCCCCCOC(=O)c1ccc(OCCOc2ccccc2)c(CO)c1.
What is the InChIKey of decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate?
The InChIKey is XVAFDVXVKDYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-2-3-4-5-6-7-8-12-17-31-26(28)22-15-16-25(23(20-22)21-27)30-19-18-29-24-13-10-9-11-14-24/h9-11,13-16,20,27H,2-8,12,17-19,21H2,1H3.
What are the key properties of decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate?
decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate has a molecular weight of 428.57 g/mol, XLogP of 5.93, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(hydroxymethyl)-4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 135297927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).