tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate

C31H53NO3 — CID 10552999

IUPACtetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate
SMILESCCCCCCCCCCCCC(C)OC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C31H53NO3/c1-9-10-11-12-13-14-15-16-17-18-20-25(6)35-30(34)31(7,8)29(33)32-28-26(23(2)3)21-19-22-27(28)24(4)5/h19,21-25H,9-18,20H2,1-8H3,(H,32,33)
InChIKeyYYJWBBIPTKYPHD-UHFFFAOYSA-N
MW487.77 g/mol
LogP9.14
Rot. Bonds17

About tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate

tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate (PubChem CID 10552999) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nametetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate
PubChem CID10552999
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Nametetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate
SMILESCCCCCCCCCCCCC(C)OC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C31H53NO3/c1-9-10-11-12-13-14-15-16-17-18-20-25(6)35-30(34)31(7,8)29(33)32-28-26(23(2)3)21-19-22-27(28)24(4)5/h19,21-25H,9-18,20H2,1-8H3,(H,32,33)
InChIKeyYYJWBBIPTKYPHD-UHFFFAOYSA-N
XLogP9.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Furancarboxamide, N-[2,6-bis(1-methylethyl)phe
CID 9930168
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid dodecyl ester
CID 10436278
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
Methyl 2-cyclopentyl-3-oxo-3-(2-toluidino)propanoate
CID 2924875
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid octyl ester
CID 10527599
2-Phenyl-N-(2,4,6-triisopropyl-phenyl)-malonamic acid dodecyl ester
CID 10530684
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1-methyl-tridecyl ester
CID 10578265
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1,1-dimethyl-pentyl ester
CID 10599115
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1,1-dimethyl-pentadecyl ester
CID 10603284

Frequently Asked Questions

What is the IUPAC name of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate (CID 10552999) is tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate is CCCCCCCCCCCCC(C)OC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
The InChIKey is YYJWBBIPTKYPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO3/c1-9-10-11-12-13-14-15-16-17-18-20-25(6)35-30(34)31(7,8)29(33)32-28-26(23(2)3)21-19-22-27(28)24(4)5/h19,21-25H,9-18,20H2,1-8H3,(H,32,33).
What are the key properties of tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate?
tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate has a molecular weight of 487.77 g/mol, XLogP of 9.14, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-2-yl 3-[2,6-di(propan-2-yl)anilino]-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 10552999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).