dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate

C27H38O3 — CID 14549128

IUPACdodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)O)cc2)cc1
InChIInChI=1S/C27H38O3/c1-3-4-5-6-7-8-9-10-11-12-21-30-27(29)26-19-17-25(18-20-26)24-15-13-23(14-16-24)22(2)28/h13-20,22,28H,3-12,21H2,1-2H3
InChIKeyRGFDOKNVMKDHTM-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.48
Rot. Bonds14

About dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate

dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate (PubChem CID 14549128) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate.

Molecular Properties

Compound Namedodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
PubChem CID14549128
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Namedodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)O)cc2)cc1
InChIInChI=1S/C27H38O3/c1-3-4-5-6-7-8-9-10-11-12-21-30-27(29)26-19-17-25(18-20-26)24-15-13-23(14-16-24)22(2)28/h13-20,22,28H,3-12,21H2,1-2H3
InChIKeyRGFDOKNVMKDHTM-UHFFFAOYSA-N
XLogP7.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684862
tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684856
pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
CID 139683062
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
triacontyl 4-methylbenzoate
CID 151561667
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate?
The IUPAC name of dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate (CID 14549128) is dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate.
What is the SMILES notation for dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate?
The canonical SMILES for dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)O)cc2)cc1.
What is the InChIKey of dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate?
The InChIKey is RGFDOKNVMKDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-3-4-5-6-7-8-9-10-11-12-21-30-27(29)26-19-17-25(18-20-26)24-15-13-23(14-16-24)22(2)28/h13-20,22,28H,3-12,21H2,1-2H3.
What are the key properties of dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate?
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate has a molecular weight of 410.60 g/mol, XLogP of 7.48, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate is sourced from PubChem (CID 14549128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).