2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid

C35H62O5 — CID 175383219

IUPAC2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCc1ccc(C(C)C(=O)O)c(O)c1CCCC
InChIInChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-8-13-10-11-14(12(3)17(19)20)16(18)15(13)9-7-5-2/h2-17H2,1H3,(H,19,20);10-12,18H,4-9H2,1-3H3,(H,19,20)
InChIKeyIYLKHNOMBIADNB-UHFFFAOYSA-N
MW562.88 g/mol
LogP10.60
Rot. Bonds24

About 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid

2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid (PubChem CID 175383219) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid.

Molecular Properties

Compound Name2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid
PubChem CID175383219
Molecular FormulaC35H62O5
Molecular Weight562.88 g/mol
Exact Mass562.46
IUPAC Name2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCc1ccc(C(C)C(=O)O)c(O)c1CCCC
InChIInChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-8-13-10-11-14(12(3)17(19)20)16(18)15(13)9-7-5-2/h2-17H2,1H3,(H,19,20);10-12,18H,4-9H2,1-3H3,(H,19,20)
InChIKeyIYLKHNOMBIADNB-UHFFFAOYSA-N
XLogP10.60
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 510.60
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

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2-hydroxy-3,4-di(pentadecyl)benzoic acid
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8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid
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benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
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10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
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heptanoic acid;hexanoic acid;hydroiodide
CID 146317474
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid?
The IUPAC name of 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid (CID 175383219) is 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid.
What is the SMILES notation for 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid?
The canonical SMILES for 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCc1ccc(C(C)C(=O)O)c(O)c1CCCC.
What is the InChIKey of 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid?
The InChIKey is IYLKHNOMBIADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6-8-13-10-11-14(12(3)17(19)20)16(18)15(13)9-7-5-2/h2-17H2,1H3,(H,19,20);10-12,18H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid?
2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid has a molecular weight of 562.88 g/mol, XLogP of 10.60, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibutyl-2-hydroxyphenyl)propanoic acid;octadecanoic acid is sourced from PubChem (CID 175383219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).