9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid

C23H44O4 — CID 71120642

IUPAC9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid
SMILESCCCCCCC1CC(CCCCCCCCC(=O)O)CC(C)(O)CCO1
InChIInChI=1S/C23H44O4/c1-3-4-5-11-14-21-18-20(19-23(2,26)16-17-27-21)13-10-8-6-7-9-12-15-22(24)25/h20-21,26H,3-19H2,1-2H3,(H,24,25)
InChIKeyPPVHAMLBANPDQP-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.10
Rot. Bonds14

About 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid

9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid (PubChem CID 71120642) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid.

Molecular Properties

Compound Name9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid
PubChem CID71120642
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid
SMILESCCCCCCC1CC(CCCCCCCCC(=O)O)CC(C)(O)CCO1
InChIInChI=1S/C23H44O4/c1-3-4-5-11-14-21-18-20(19-23(2,26)16-17-27-21)13-10-8-6-7-9-12-15-22(24)25/h20-21,26H,3-19H2,1-2H3,(H,24,25)
InChIKeyPPVHAMLBANPDQP-UHFFFAOYSA-N
XLogP6.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
(2S,4R)-4-methyl-2-propyloxan-4-ol
CID 45083243
4-(3-hydroxy-3-methylcyclohexyl)butanoic acid
CID 71329438
butane;bis(dodecanoic acid)
CID 173065671
docosanoic acid;2-methyloxirane
CID 159912767
2-hydroxyacetyl chloride;octadecanoic acid
CID 87337704
dodecanoic acid;2-methyloxirane;oxirane
CID 6453615
7-(oxolan-2-yl)heptanoic acid
CID 174977398
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
hexanoic acid;oxirane
CID 159231946
tris(decanoic acid);methyl-λ2-stannane
CID 173077159
docosanoic acid;tetradecane
CID 157248197

Frequently Asked Questions

What is the IUPAC name of 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid?
The IUPAC name of 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid (CID 71120642) is 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid.
What is the SMILES notation for 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid?
The canonical SMILES for 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid is CCCCCCC1CC(CCCCCCCCC(=O)O)CC(C)(O)CCO1.
What is the InChIKey of 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid?
The InChIKey is PPVHAMLBANPDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-4-5-11-14-21-18-20(19-23(2,26)16-17-27-21)13-10-8-6-7-9-12-15-22(24)25/h20-21,26H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid?
9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid has a molecular weight of 384.60 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hexyl-6-hydroxy-6-methyloxocan-4-yl)nonanoic acid is sourced from PubChem (CID 71120642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).