2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid

C30H52O3 — CID 118862210

IUPAC2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(Cc1cc(CC)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H52O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29(32)33)22-24-21-25(7-2)28(31)27(23-24)30(3,4)5/h21,23,26,31H,6-20,22H2,1-5H3,(H,32,33)
InChIKeyIKRZOESRAIRDNC-UHFFFAOYSA-N
MW460.74 g/mol
LogP8.98
Rot. Bonds18

About 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid

2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid (PubChem CID 118862210) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
PubChem CID118862210
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(Cc1cc(CC)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H52O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29(32)33)22-24-21-25(7-2)28(31)27(23-24)30(3,4)5/h21,23,26,31H,6-20,22H2,1-5H3,(H,32,33)
InChIKeyIKRZOESRAIRDNC-UHFFFAOYSA-N
XLogP8.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
CID 118513721
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
CID 175314095
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid?
The IUPAC name of 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid (CID 118862210) is 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid is CCCCCCCCCCCCCCCC(Cc1cc(CC)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid?
The InChIKey is IKRZOESRAIRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29(32)33)22-24-21-25(7-2)28(31)27(23-24)30(3,4)5/h21,23,26,31H,6-20,22H2,1-5H3,(H,32,33).
What are the key properties of 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid?
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid has a molecular weight of 460.74 g/mol, XLogP of 8.98, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid is sourced from PubChem (CID 118862210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).