2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine

C36H67NO3 — CID 175314095

IUPAC2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
SMILESCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O.CCCCCN
InChIInChI=1S/C31H54O3.C5H13N/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29(33)34)21-25-22-26(30(2,3)4)23-27(28(25)32)31(5,6)7;1-2-3-4-5-6/h22-24,32H,8-21H2,1-7H3,(H,33,34);2-6H2,1H3
InChIKeyNKCMMYRGTLIVBI-UHFFFAOYSA-N
MW561.94 g/mol
LogP10.46
Rot. Bonds19

About 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine (PubChem CID 175314095) has the molecular formula C36H67NO3 and a molecular weight of 561.94 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
PubChem CID175314095
Molecular FormulaC36H67NO3
Molecular Weight561.94 g/mol
Exact Mass561.51
IUPAC Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
SMILESCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O.CCCCCN
InChIInChI=1S/C31H54O3.C5H13N/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29(33)34)21-25-22-26(30(2,3)4)23-27(28(25)32)31(5,6)7;1-2-3-4-5-6/h22-24,32H,8-21H2,1-7H3,(H,33,34);2-6H2,1H3
InChIKeyNKCMMYRGTLIVBI-UHFFFAOYSA-N
XLogP10.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
CID 118513721
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
8-amino-2-[(2-hydroxyphenyl)methyl]octanoic acid
CID 174936072

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine?
The IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine (CID 175314095) is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine.
What is the SMILES notation for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine?
The canonical SMILES for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine is CCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O.CCCCCN.
What is the InChIKey of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine?
The InChIKey is NKCMMYRGTLIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3.C5H13N/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29(33)34)21-25-22-26(30(2,3)4)23-27(28(25)32)31(5,6)7;1-2-3-4-5-6/h22-24,32H,8-21H2,1-7H3,(H,33,34);2-6H2,1H3.
What are the key properties of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine?
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine has a molecular weight of 561.94 g/mol, XLogP of 10.46, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine is sourced from PubChem (CID 175314095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).