ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate

C27H45NO4 — CID 23424473

IUPACethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate
SMILESCCCCCCC(CCC(=O)OCC)C(C)(C)c1cc(OC(=O)NC)cc(C(C)(C)C)c1
InChIInChI=1S/C27H45NO4/c1-9-11-12-13-14-20(15-16-24(29)31-10-2)27(6,7)22-17-21(26(3,4)5)18-23(19-22)32-25(30)28-8/h17-20H,9-16H2,1-8H3,(H,28,30)
InChIKeyGLXLBPSBFPVGIM-UHFFFAOYSA-N
MW447.66 g/mol
LogP6.91
Rot. Bonds12

About ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate

ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate (PubChem CID 23424473) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate
PubChem CID23424473
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Nameethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate
SMILESCCCCCCC(CCC(=O)OCC)C(C)(C)c1cc(OC(=O)NC)cc(C(C)(C)C)c1
InChIInChI=1S/C27H45NO4/c1-9-11-12-13-14-20(15-16-24(29)31-10-2)27(6,7)22-17-21(26(3,4)5)18-23(19-22)32-25(30)28-8/h17-20H,9-16H2,1-8H3,(H,28,30)
InChIKeyGLXLBPSBFPVGIM-UHFFFAOYSA-N
XLogP6.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butyl-5-methylphenyl) N-methylcarbamate
CID 23274278
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
CID 175259403
ethyl 14,15,19,20-tetrakis(trimethylsilyl)tetratriacontanoate
CID 101396918
tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
CID 160546445
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl (4S)-4-methylnonanoate
CID 92950939
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
CID 20563076
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 9,10-dimethylhexadecanoate
CID 71392798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate?
The IUPAC name of ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate (CID 23424473) is ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate.
What is the SMILES notation for ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate?
The canonical SMILES for ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate is CCCCCCC(CCC(=O)OCC)C(C)(C)c1cc(OC(=O)NC)cc(C(C)(C)C)c1.
What is the InChIKey of ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate?
The InChIKey is GLXLBPSBFPVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO4/c1-9-11-12-13-14-20(15-16-24(29)31-10-2)27(6,7)22-17-21(26(3,4)5)18-23(19-22)32-25(30)28-8/h17-20H,9-16H2,1-8H3,(H,28,30).
What are the key properties of ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate?
ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate has a molecular weight of 447.66 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-tert-butyl-5-(methylcarbamoyloxy)phenyl]propan-2-yl]decanoate is sourced from PubChem (CID 23424473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).