3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide

C32H55NO2 — CID 150070458

IUPAC3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C=Cc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C32H55NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-30(34)23-22-28-26-29(32(3,4)5)25-27(2)31(28)35/h22-23,25-26,35H,6-21,24H2,1-5H3,(H,33,34)
InChIKeyDPDXMKORQUXAGR-UHFFFAOYSA-N
MW485.80 g/mol
LogP9.39
Rot. Bonds19

About 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide

3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide (PubChem CID 150070458) has the molecular formula C32H55NO2 and a molecular weight of 485.80 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide
PubChem CID150070458
Molecular FormulaC32H55NO2
Molecular Weight485.80 g/mol
Exact Mass485.42
IUPAC Name3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C=Cc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C32H55NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-30(34)23-22-28-26-29(32(3,4)5)25-27(2)31(28)35/h22-23,25-26,35H,6-21,24H2,1-5H3,(H,33,34)
InChIKeyDPDXMKORQUXAGR-UHFFFAOYSA-N
XLogP9.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.80
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-2-methylphenyl)-N-nonylprop-2-enamide
CID 23017898
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
3-(furan-2-yl)-N-hexylprop-2-enamide
CID 3705621
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide?
The IUPAC name of 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide (CID 150070458) is 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide is CCCCCCCCCCCCCCCCCCNC(=O)C=Cc1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide?
The InChIKey is DPDXMKORQUXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-30(34)23-22-28-26-29(32(3,4)5)25-27(2)31(28)35/h22-23,25-26,35H,6-21,24H2,1-5H3,(H,33,34).
What are the key properties of 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide?
3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide has a molecular weight of 485.80 g/mol, XLogP of 9.39, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)-N-octadecylprop-2-enamide is sourced from PubChem (CID 150070458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).