hexyl 2-hydroxybutanoate

C10H20O3 — CID 21482713

IUPAChexyl 2-hydroxybutanoate
SMILESCCCCCCOC(=O)C(O)CC
InChIInChI=1S/C10H20O3/c1-3-5-6-7-8-13-10(12)9(11)4-2/h9,11H,3-8H2,1-2H3
InChIKeyXNHHSKNFXPNYEB-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.88
Rot. Bonds7

About hexyl 2-hydroxybutanoate

hexyl 2-hydroxybutanoate (PubChem CID 21482713) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is hexyl 2-hydroxybutanoate.

Molecular Properties

Compound Namehexyl 2-hydroxybutanoate
PubChem CID21482713
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namehexyl 2-hydroxybutanoate
SMILESCCCCCCOC(=O)C(O)CC
InChIInChI=1S/C10H20O3/c1-3-5-6-7-8-13-10(12)9(11)4-2/h9,11H,3-8H2,1-2H3
InChIKeyXNHHSKNFXPNYEB-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.88
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 2-hydroxybutanoate?
The IUPAC name of hexyl 2-hydroxybutanoate (CID 21482713) is hexyl 2-hydroxybutanoate.
What is the SMILES notation for hexyl 2-hydroxybutanoate?
The canonical SMILES for hexyl 2-hydroxybutanoate is CCCCCCOC(=O)C(O)CC.
What is the InChIKey of hexyl 2-hydroxybutanoate?
The InChIKey is XNHHSKNFXPNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-5-6-7-8-13-10(12)9(11)4-2/h9,11H,3-8H2,1-2H3.
What are the key properties of hexyl 2-hydroxybutanoate?
hexyl 2-hydroxybutanoate has a molecular weight of 188.27 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxybutanoate is sourced from PubChem (CID 21482713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).