2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

C46H70O5 — CID 91018699

IUPAC2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C)c1.Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C29H50O3.C17H20O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-28(30)21-20-27-23-25(2)29(31)26(3)24-27;1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19/h23-24,31H,4-22H2,1-3H3;5-8,18-19H,9H2,1-4H3
InChIKeyIRTMDSJRTYMJBG-UHFFFAOYSA-N
MW703.06 g/mol
LogP12.67
Rot. Bonds22

About 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 91018699) has the molecular formula C46H70O5 and a molecular weight of 703.06 g/mol. Its IUPAC name is 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Name2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID91018699
Molecular FormulaC46H70O5
Molecular Weight703.06 g/mol
Exact Mass702.52
IUPAC Name2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C)c1.Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C29H50O3.C17H20O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-28(30)21-20-27-23-25(2)29(31)26(3)24-27;1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19/h23-24,31H,4-22H2,1-3H3;5-8,18-19H,9H2,1-4H3
InChIKeyIRTMDSJRTYMJBG-UHFFFAOYSA-N
XLogP12.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.06
LogP ≤ 512.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol;2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 165107647

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 91018699) is 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C)c1.Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is IRTMDSJRTYMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3.C17H20O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-28(30)21-20-27-23-25(2)29(31)26(3)24-27;1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19/h23-24,31H,4-22H2,1-3H3;5-8,18-19H,9H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 703.06 g/mol, XLogP of 12.67, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 91018699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).