octadecyl 3-(4-hydroxyphenyl)heptanoate

C31H54O3 — CID 174400127

IUPACoctadecyl 3-(4-hydroxyphenyl)heptanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(CCCC)c1ccc(O)cc1
InChIInChI=1S/C31H54O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-34-31(33)27-29(21-6-4-2)28-22-24-30(32)25-23-28/h22-25,29,32H,3-21,26-27H2,1-2H3
InChIKeyXFQVVNMGDFCONE-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.86
Rot. Bonds23

About octadecyl 3-(4-hydroxyphenyl)heptanoate

octadecyl 3-(4-hydroxyphenyl)heptanoate (PubChem CID 174400127) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is octadecyl 3-(4-hydroxyphenyl)heptanoate.

Molecular Properties

Compound Nameoctadecyl 3-(4-hydroxyphenyl)heptanoate
PubChem CID174400127
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Nameoctadecyl 3-(4-hydroxyphenyl)heptanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(CCCC)c1ccc(O)cc1
InChIInChI=1S/C31H54O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-34-31(33)27-29(21-6-4-2)28-22-24-30(32)25-23-28/h22-25,29,32H,3-21,26-27H2,1-2H3
InChIKeyXFQVVNMGDFCONE-UHFFFAOYSA-N
XLogP9.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
4-hexadecan-7-ylphenol
CID 71320883
octyl 4-amino-3-phenylbutanoate
CID 69403918
4-dodecan-3-ylphenol
CID 12820022
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
7-phenyldodecyl hydrogen carbonate
CID 67181032
methyl 3-phenylundecanoate
CID 608715
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
nonyl 3-butyloctadecanoate
CID 175017137
octadecyl 3-hydroxydocosanoate
CID 139650749
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
dodecyl 3-hydroxybutanoate
CID 18955122

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(4-hydroxyphenyl)heptanoate?
The IUPAC name of octadecyl 3-(4-hydroxyphenyl)heptanoate (CID 174400127) is octadecyl 3-(4-hydroxyphenyl)heptanoate.
What is the SMILES notation for octadecyl 3-(4-hydroxyphenyl)heptanoate?
The canonical SMILES for octadecyl 3-(4-hydroxyphenyl)heptanoate is CCCCCCCCCCCCCCCCCCOC(=O)CC(CCCC)c1ccc(O)cc1.
What is the InChIKey of octadecyl 3-(4-hydroxyphenyl)heptanoate?
The InChIKey is XFQVVNMGDFCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-34-31(33)27-29(21-6-4-2)28-22-24-30(32)25-23-28/h22-25,29,32H,3-21,26-27H2,1-2H3.
What are the key properties of octadecyl 3-(4-hydroxyphenyl)heptanoate?
octadecyl 3-(4-hydroxyphenyl)heptanoate has a molecular weight of 474.77 g/mol, XLogP of 9.86, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(4-hydroxyphenyl)heptanoate is sourced from PubChem (CID 174400127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).