1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate

C30H47NO5 — CID 54024606

IUPAC1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
SMILESCCCCCCCCCC=CCCCNc1ccc(C(=O)OC(=O)C(C(=O)OCC)C(C)(C)C)cc1
InChIInChI=1S/C30H47NO5/c1-6-8-9-10-11-12-13-14-15-16-17-18-23-31-25-21-19-24(20-22-25)27(32)36-29(34)26(30(3,4)5)28(33)35-7-2/h15-16,19-22,26,31H,6-14,17-18,23H2,1-5H3
InChIKeyLBHDGDXRZOHBOY-UHFFFAOYSA-N
MW501.71 g/mol
LogP7.48
Rot. Bonds17

About 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate

1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate (PubChem CID 54024606) has the molecular formula C30H47NO5 and a molecular weight of 501.71 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
PubChem CID54024606
Molecular FormulaC30H47NO5
Molecular Weight501.71 g/mol
Exact Mass501.35
IUPAC Name1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
SMILESCCCCCCCCCC=CCCCNc1ccc(C(=O)OC(=O)C(C(=O)OCC)C(C)(C)C)cc1
InChIInChI=1S/C30H47NO5/c1-6-8-9-10-11-12-13-14-15-16-17-18-23-31-25-21-19-24(20-22-25)27(32)36-29(34)26(30(3,4)5)28(33)35-7-2/h15-16,19-22,26,31H,6-14,17-18,23H2,1-5H3
InChIKeyLBHDGDXRZOHBOY-UHFFFAOYSA-N
XLogP7.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate
CID 54510324
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
ethyl 4-(hexadec-2-enylamino)benzoate
CID 54137787
3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
CID 163432105
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate (CID 54024606) is 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate is CCCCCCCCCC=CCCCNc1ccc(C(=O)OC(=O)C(C(=O)OCC)C(C)(C)C)cc1.
What is the InChIKey of 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate?
The InChIKey is LBHDGDXRZOHBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO5/c1-6-8-9-10-11-12-13-14-15-16-17-18-23-31-25-21-19-24(20-22-25)27(32)36-29(34)26(30(3,4)5)28(33)35-7-2/h15-16,19-22,26,31H,6-14,17-18,23H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate?
1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate has a molecular weight of 501.71 g/mol, XLogP of 7.48, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate is sourced from PubChem (CID 54024606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).