benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate

C33H58O5 — CID 69493926

IUPACbenzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OCC(CC)CCCC.O=C(O)c1ccccc1
InChIInChI=1S/C26H52O3.C7H6O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26(28)29-23-24(6-3)21-8-5-2;8-7(9)6-4-2-1-3-5-6/h24-25,27H,4-23H2,1-3H3;1-5H,(H,8,9)
InChIKeyRZCYTOOHPRSLDU-UHFFFAOYSA-N
MW534.82 g/mol
LogP9.36
Rot. Bonds23

About benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate

benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate (PubChem CID 69493926) has the molecular formula C33H58O5 and a molecular weight of 534.82 g/mol. Its IUPAC name is benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Namebenzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
PubChem CID69493926
Molecular FormulaC33H58O5
Molecular Weight534.82 g/mol
Exact Mass534.43
IUPAC Namebenzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OCC(CC)CCCC.O=C(O)c1ccccc1
InChIInChI=1S/C26H52O3.C7H6O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26(28)29-23-24(6-3)21-8-5-2;8-7(9)6-4-2-1-3-5-6/h24-25,27H,4-23H2,1-3H3;1-5H,(H,8,9)
InChIKeyRZCYTOOHPRSLDU-UHFFFAOYSA-N
XLogP9.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90214866
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benzoic acid;decan-5-ol
CID 71345643
benzoic acid;formic acid;octyl 2-hydroxybutanoate
CID 141252035
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
benzyl 2-hydroxydecanoate
CID 139390218
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate?
The IUPAC name of benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate (CID 69493926) is benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate.
What is the SMILES notation for benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate?
The canonical SMILES for benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)C(=O)OCC(CC)CCCC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate?
The InChIKey is RZCYTOOHPRSLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3.C7H6O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26(28)29-23-24(6-3)21-8-5-2;8-7(9)6-4-2-1-3-5-6/h24-25,27H,4-23H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate?
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate has a molecular weight of 534.82 g/mol, XLogP of 9.36, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate is sourced from PubChem (CID 69493926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).