tridecyl 4-tert-butylbenzoate

C24H40O2 — CID 91724016

IUPACtridecyl 4-tert-butylbenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-20-26-23(25)21-16-18-22(19-17-21)24(2,3)4/h16-19H,5-15,20H2,1-4H3
InChIKeyMCMOTKKJQLDYFX-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.45
Rot. Bonds13

About tridecyl 4-tert-butylbenzoate

tridecyl 4-tert-butylbenzoate (PubChem CID 91724016) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is tridecyl 4-tert-butylbenzoate.

Molecular Properties

Compound Nametridecyl 4-tert-butylbenzoate
PubChem CID91724016
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Nametridecyl 4-tert-butylbenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-20-26-23(25)21-16-18-22(19-17-21)24(2,3)4/h16-19H,5-15,20H2,1-4H3
InChIKeyMCMOTKKJQLDYFX-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
butane;docosyl 4-hydroxybenzoate
CID 175271638
octadecyl 4-bromobenzoate
CID 543643
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of tridecyl 4-tert-butylbenzoate?
The IUPAC name of tridecyl 4-tert-butylbenzoate (CID 91724016) is tridecyl 4-tert-butylbenzoate.
What is the SMILES notation for tridecyl 4-tert-butylbenzoate?
The canonical SMILES for tridecyl 4-tert-butylbenzoate is CCCCCCCCCCCCCOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tridecyl 4-tert-butylbenzoate?
The InChIKey is MCMOTKKJQLDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-20-26-23(25)21-16-18-22(19-17-21)24(2,3)4/h16-19H,5-15,20H2,1-4H3.
What are the key properties of tridecyl 4-tert-butylbenzoate?
tridecyl 4-tert-butylbenzoate has a molecular weight of 360.58 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 4-tert-butylbenzoate is sourced from PubChem (CID 91724016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).