2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid

C33H58O3 — CID 118513721

IUPAC2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(Cc1cc(CC(C)C)c(O)c(CC(C)C)c1)C(=O)O
InChIInChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33(35)36)23-28-24-30(21-26(2)3)32(34)31(25-28)22-27(4)5/h24-27,29,34H,6-23H2,1-5H3,(H,35,36)
InChIKeyLUIRDXLMSRPBGK-UHFFFAOYSA-N
MW502.82 g/mol
LogP9.90
Rot. Bonds22

About 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid

2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid (PubChem CID 118513721) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
PubChem CID118513721
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Name2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(Cc1cc(CC(C)C)c(O)c(CC(C)C)c1)C(=O)O
InChIInChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33(35)36)23-28-24-30(21-26(2)3)32(34)31(25-28)22-27(4)5/h24-27,29,34H,6-23H2,1-5H3,(H,35,36)
InChIKeyLUIRDXLMSRPBGK-UHFFFAOYSA-N
XLogP9.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 59.90
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-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
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784
2-benzyldodecanoic acid
CID 14250629
4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid
CID 23049838
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide
CID 141394776
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid?
The IUPAC name of 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid (CID 118513721) is 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid.
What is the SMILES notation for 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid?
The canonical SMILES for 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid is CCCCCCCCCCCCCCCCC(Cc1cc(CC(C)C)c(O)c(CC(C)C)c1)C(=O)O.
What is the InChIKey of 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid?
The InChIKey is LUIRDXLMSRPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33(35)36)23-28-24-30(21-26(2)3)32(34)31(25-28)22-27(4)5/h24-27,29,34H,6-23H2,1-5H3,(H,35,36).
What are the key properties of 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid?
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid has a molecular weight of 502.82 g/mol, XLogP of 9.90, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid is sourced from PubChem (CID 118513721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).