8-hydroxypentadecanoic acid;11-methylhenicosane

C37H76O3 — CID 175544525

IUPAC8-hydroxypentadecanoic acid;11-methylhenicosane
SMILESCCCCCCCC(O)CCCCCCC(=O)O.CCCCCCCCCCC(C)CCCCCCCCCC
InChIInChI=1S/C22H46.C15H30O3/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-8-11-14(16)12-9-6-7-10-13-15(17)18/h22H,4-21H2,1-3H3;14,16H,2-13H2,1H3,(H,17,18)
InChIKeyOLZLPBJMSCZOEB-UHFFFAOYSA-N
MW569.01 g/mol
LogP12.82
Rot. Bonds31

About 8-hydroxypentadecanoic acid;11-methylhenicosane

8-hydroxypentadecanoic acid;11-methylhenicosane (PubChem CID 175544525) has the molecular formula C37H76O3 and a molecular weight of 569.01 g/mol. Its IUPAC name is 8-hydroxypentadecanoic acid;11-methylhenicosane.

Molecular Properties

Compound Name8-hydroxypentadecanoic acid;11-methylhenicosane
PubChem CID175544525
Molecular FormulaC37H76O3
Molecular Weight569.01 g/mol
Exact Mass568.58
IUPAC Name8-hydroxypentadecanoic acid;11-methylhenicosane
SMILESCCCCCCCC(O)CCCCCCC(=O)O.CCCCCCCCCCC(C)CCCCCCCCCC
InChIInChI=1S/C22H46.C15H30O3/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-8-11-14(16)12-9-6-7-10-13-15(17)18/h22H,4-21H2,1-3H3;14,16H,2-13H2,1H3,(H,17,18)
InChIKeyOLZLPBJMSCZOEB-UHFFFAOYSA-N
XLogP12.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.01
LogP ≤ 512.82
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

(11S)-11-methylhexadecanoic acid
CID 162980930
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
8-methylhexadecanoic acid
CID 5312298
14-hydroxypentacosanoic acid
CID 169276940
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603

Frequently Asked Questions

What is the IUPAC name of 8-hydroxypentadecanoic acid;11-methylhenicosane?
The IUPAC name of 8-hydroxypentadecanoic acid;11-methylhenicosane (CID 175544525) is 8-hydroxypentadecanoic acid;11-methylhenicosane.
What is the SMILES notation for 8-hydroxypentadecanoic acid;11-methylhenicosane?
The canonical SMILES for 8-hydroxypentadecanoic acid;11-methylhenicosane is CCCCCCCC(O)CCCCCCC(=O)O.CCCCCCCCCCC(C)CCCCCCCCCC.
What is the InChIKey of 8-hydroxypentadecanoic acid;11-methylhenicosane?
The InChIKey is OLZLPBJMSCZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46.C15H30O3/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-8-11-14(16)12-9-6-7-10-13-15(17)18/h22H,4-21H2,1-3H3;14,16H,2-13H2,1H3,(H,17,18).
What are the key properties of 8-hydroxypentadecanoic acid;11-methylhenicosane?
8-hydroxypentadecanoic acid;11-methylhenicosane has a molecular weight of 569.01 g/mol, XLogP of 12.82, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxypentadecanoic acid;11-methylhenicosane is sourced from PubChem (CID 175544525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).