tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate

C30H42O4 — CID 139684856

IUPACtridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C30H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-23-33-30(32)29-21-19-28(20-22-29)27-17-15-26(16-18-27)24(2)34-25(3)31/h15-22,24H,4-14,23H2,1-3H3
InChIKeyMEQTXJGWPYBUMX-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.45
Rot. Bonds16

About tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate

tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate (PubChem CID 139684856) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate.

Molecular Properties

Compound Nametridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
PubChem CID139684856
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Nametridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C30H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-23-33-30(32)29-21-19-28(20-22-29)27-17-15-26(16-18-27)24(2)34-25(3)31/h15-22,24H,4-14,23H2,1-3H3
InChIKeyMEQTXJGWPYBUMX-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684862
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
CID 139683062
triacontyl 4-methylbenzoate
CID 151561667
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359

Frequently Asked Questions

What is the IUPAC name of tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
The IUPAC name of tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate (CID 139684856) is tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate.
What is the SMILES notation for tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
The canonical SMILES for tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate is CCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(C)OC(C)=O)cc2)cc1.
What is the InChIKey of tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
The InChIKey is MEQTXJGWPYBUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-23-33-30(32)29-21-19-28(20-22-29)27-17-15-26(16-18-27)24(2)34-25(3)31/h15-22,24H,4-14,23H2,1-3H3.
What are the key properties of tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate?
tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate has a molecular weight of 466.66 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate is sourced from PubChem (CID 139684856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).