(2S,3R)-2-hexyl-3-hydroxynonanoic acid

C15H30O3 — CID 53308656

IUPAC(2S,3R)-2-hexyl-3-hydroxynonanoic acid
SMILESCCCCCCC(C(=O)O)[C@H](O)CCCCCC
InChIInChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13?,14-/m1/s1
InChIKeyPYEZBVJKCMJWAK-ARLHGKGLSA-N
MW258.40 g/mol
LogP3.99
Rot. Bonds12

About (2S,3R)-2-hexyl-3-hydroxynonanoic acid

(2S,3R)-2-hexyl-3-hydroxynonanoic acid (PubChem CID 53308656) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is (2S,3R)-2-hexyl-3-hydroxynonanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hexyl-3-hydroxynonanoic acid
PubChem CID53308656
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name(2S,3R)-2-hexyl-3-hydroxynonanoic acid
SMILESCCCCCCC(C(=O)O)[C@H](O)CCCCCC
InChIInChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13?,14-/m1/s1
InChIKeyPYEZBVJKCMJWAK-ARLHGKGLSA-N
XLogP3.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hexyl-3-hydroxynonanoic acid?
The IUPAC name of (2S,3R)-2-hexyl-3-hydroxynonanoic acid (CID 53308656) is (2S,3R)-2-hexyl-3-hydroxynonanoic acid.
What is the SMILES notation for (2S,3R)-2-hexyl-3-hydroxynonanoic acid?
The canonical SMILES for (2S,3R)-2-hexyl-3-hydroxynonanoic acid is CCCCCCC(C(=O)O)[C@H](O)CCCCCC.
What is the InChIKey of (2S,3R)-2-hexyl-3-hydroxynonanoic acid?
The InChIKey is PYEZBVJKCMJWAK-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13?,14-/m1/s1.
What are the key properties of (2S,3R)-2-hexyl-3-hydroxynonanoic acid?
(2S,3R)-2-hexyl-3-hydroxynonanoic acid has a molecular weight of 258.40 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hexyl-3-hydroxynonanoic acid is sourced from PubChem (CID 53308656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).