decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid

C39H73NO3 — CID 159590134

IUPACdecan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.CCCCCCCCCCN
InChIInChI=1S/C29H50O3.C10H23N/c1-8-9-10-11-12-13-14-15-16-17-18-23(27(31)32)19-22-20-24(28(2,3)4)26(30)25(21-22)29(5,6)7;1-2-3-4-5-6-7-8-9-10-11/h20-21,23,30H,8-19H2,1-7H3,(H,31,32);2-11H2,1H3
InChIKeyMKDBBOHBUWWWFY-UHFFFAOYSA-N
MW604.02 g/mol
LogP11.63
Rot. Bonds22

About decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid

decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid (PubChem CID 159590134) has the molecular formula C39H73NO3 and a molecular weight of 604.02 g/mol. Its IUPAC name is decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid.

Molecular Properties

Compound Namedecan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
PubChem CID159590134
Molecular FormulaC39H73NO3
Molecular Weight604.02 g/mol
Exact Mass603.56
IUPAC Namedecan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.CCCCCCCCCCN
InChIInChI=1S/C29H50O3.C10H23N/c1-8-9-10-11-12-13-14-15-16-17-18-23(27(31)32)19-22-20-24(28(2,3)4)26(30)25(21-22)29(5,6)7;1-2-3-4-5-6-7-8-9-10-11/h20-21,23,30H,8-19H2,1-7H3,(H,31,32);2-11H2,1H3
InChIKeyMKDBBOHBUWWWFY-UHFFFAOYSA-N
XLogP11.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 511.63
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

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
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
CID 175314095
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
CID 87876925
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid?
The IUPAC name of decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid (CID 159590134) is decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid.
What is the SMILES notation for decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid?
The canonical SMILES for decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid is CCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.CCCCCCCCCCN.
What is the InChIKey of decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid?
The InChIKey is MKDBBOHBUWWWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3.C10H23N/c1-8-9-10-11-12-13-14-15-16-17-18-23(27(31)32)19-22-20-24(28(2,3)4)26(30)25(21-22)29(5,6)7;1-2-3-4-5-6-7-8-9-10-11/h20-21,23,30H,8-19H2,1-7H3,(H,31,32);2-11H2,1H3.
What are the key properties of decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid?
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid has a molecular weight of 604.02 g/mol, XLogP of 11.63, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid is sourced from PubChem (CID 159590134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).