(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate

C27H43NO3 — CID 4274500

IUPAC(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
SMILESCCCCCCCCCC(=O)Nc1ccc(C(=O)OC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H43NO3/c1-5-6-7-8-9-10-11-12-25(29)28-23-17-13-21(14-18-23)26(30)31-24-19-15-22(16-20-24)27(2,3)4/h13-14,17-18,22,24H,5-12,15-16,19-20H2,1-4H3,(H,28,29)
InChIKeySWWQJGLLNQHQEO-UHFFFAOYSA-N
MW429.65 g/mol
LogP7.53
Rot. Bonds11

About (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate

(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate (PubChem CID 4274500) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
PubChem CID4274500
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
SMILESCCCCCCCCCC(=O)Nc1ccc(C(=O)OC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H43NO3/c1-5-6-7-8-9-10-11-12-25(29)28-23-17-13-21(14-18-23)26(30)31-24-19-15-22(16-20-24)27(2,3)4/h13-14,17-18,22,24H,5-12,15-16,19-20H2,1-4H3,(H,28,29)
InChIKeySWWQJGLLNQHQEO-UHFFFAOYSA-N
XLogP7.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.53
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

ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
CID 7226930
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
butyl 4-(decanoylamino)benzoate
CID 3404776
N-(4-cyclopropylphenyl)heptanamide
CID 155735657
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
CID 19187732
(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
CID 3908689
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
CID 170428361

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate (CID 4274500) is (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate is CCCCCCCCCC(=O)Nc1ccc(C(=O)OC2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate?
The InChIKey is SWWQJGLLNQHQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-5-6-7-8-9-10-11-12-25(29)28-23-17-13-21(14-18-23)26(30)31-24-19-15-22(16-20-24)27(2,3)4/h13-14,17-18,22,24H,5-12,15-16,19-20H2,1-4H3,(H,28,29).
What are the key properties of (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate?
(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate has a molecular weight of 429.65 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate is sourced from PubChem (CID 4274500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).