hexyl (3R)-3-hydroxynonanoate

C15H30O3 — CID 162912580

IUPAChexyl (3R)-3-hydroxynonanoate
SMILESCCCCCCOC(=O)C[C@H](O)CCCCCC
InChIInChI=1S/C15H30O3/c1-3-5-7-9-11-14(16)13-15(17)18-12-10-8-6-4-2/h14,16H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyQDMVLAWDZZVJNJ-CQSZACIVSA-N
MW258.40 g/mol
LogP3.83
Rot. Bonds12

About hexyl (3R)-3-hydroxynonanoate

hexyl (3R)-3-hydroxynonanoate (PubChem CID 162912580) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is hexyl (3R)-3-hydroxynonanoate.

Molecular Properties

Compound Namehexyl (3R)-3-hydroxynonanoate
PubChem CID162912580
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Namehexyl (3R)-3-hydroxynonanoate
SMILESCCCCCCOC(=O)C[C@H](O)CCCCCC
InChIInChI=1S/C15H30O3/c1-3-5-7-9-11-14(16)13-15(17)18-12-10-8-6-4-2/h14,16H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyQDMVLAWDZZVJNJ-CQSZACIVSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of hexyl (3R)-3-hydroxynonanoate?
The IUPAC name of hexyl (3R)-3-hydroxynonanoate (CID 162912580) is hexyl (3R)-3-hydroxynonanoate.
What is the SMILES notation for hexyl (3R)-3-hydroxynonanoate?
The canonical SMILES for hexyl (3R)-3-hydroxynonanoate is CCCCCCOC(=O)C[C@H](O)CCCCCC.
What is the InChIKey of hexyl (3R)-3-hydroxynonanoate?
The InChIKey is QDMVLAWDZZVJNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H30O3/c1-3-5-7-9-11-14(16)13-15(17)18-12-10-8-6-4-2/h14,16H,3-13H2,1-2H3/t14-/m1/s1.
What are the key properties of hexyl (3R)-3-hydroxynonanoate?
hexyl (3R)-3-hydroxynonanoate has a molecular weight of 258.40 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (3R)-3-hydroxynonanoate is sourced from PubChem (CID 162912580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).