icosan-9-ol;16-methylheptadecanoic acid

C38H78O3 — CID 159681900

IUPACicosan-9-ol;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C20H42O.C18H36O2/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h20-21H,3-19H2,1-2H3;17H,3-16H2,1-2H3,(H,19,20)
InChIKeyMVHUDFCTKBLIIX-UHFFFAOYSA-N
MW583.04 g/mol
LogP13.21
Rot. Bonds32

About icosan-9-ol;16-methylheptadecanoic acid

icosan-9-ol;16-methylheptadecanoic acid (PubChem CID 159681900) has the molecular formula C38H78O3 and a molecular weight of 583.04 g/mol. Its IUPAC name is icosan-9-ol;16-methylheptadecanoic acid.

Molecular Properties

Compound Nameicosan-9-ol;16-methylheptadecanoic acid
PubChem CID159681900
Molecular FormulaC38H78O3
Molecular Weight583.04 g/mol
Exact Mass582.60
IUPAC Nameicosan-9-ol;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C20H42O.C18H36O2/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h20-21H,3-19H2,1-2H3;17H,3-16H2,1-2H3,(H,19,20)
InChIKeyMVHUDFCTKBLIIX-UHFFFAOYSA-N
XLogP13.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 513.21
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

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
14-hydroxypentacosanoic acid
CID 169276940
7-methyloctanoic acid;nonanoic acid
CID 159973040
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
(8S)-8-hydroxytetradecanoic acid
CID 123133458

Frequently Asked Questions

What is the IUPAC name of icosan-9-ol;16-methylheptadecanoic acid?
The IUPAC name of icosan-9-ol;16-methylheptadecanoic acid (CID 159681900) is icosan-9-ol;16-methylheptadecanoic acid.
What is the SMILES notation for icosan-9-ol;16-methylheptadecanoic acid?
The canonical SMILES for icosan-9-ol;16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(O)CCCCCCCC.
What is the InChIKey of icosan-9-ol;16-methylheptadecanoic acid?
The InChIKey is MVHUDFCTKBLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O.C18H36O2/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h20-21H,3-19H2,1-2H3;17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of icosan-9-ol;16-methylheptadecanoic acid?
icosan-9-ol;16-methylheptadecanoic acid has a molecular weight of 583.04 g/mol, XLogP of 13.21, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-ol;16-methylheptadecanoic acid is sourced from PubChem (CID 159681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).