butan-2-yl 3-hydroxynonanoate

C13H26O3 — CID 3021445

IUPACbutan-2-yl 3-hydroxynonanoate
SMILESCCCCCCC(O)CC(=O)OC(C)CC
InChIInChI=1S/C13H26O3/c1-4-6-7-8-9-12(14)10-13(15)16-11(3)5-2/h11-12,14H,4-10H2,1-3H3
InChIKeyYMISYKFYXQCOFQ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.05
Rot. Bonds9

About butan-2-yl 3-hydroxynonanoate

butan-2-yl 3-hydroxynonanoate (PubChem CID 3021445) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is butan-2-yl 3-hydroxynonanoate.

Molecular Properties

Compound Namebutan-2-yl 3-hydroxynonanoate
PubChem CID3021445
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namebutan-2-yl 3-hydroxynonanoate
SMILESCCCCCCC(O)CC(=O)OC(C)CC
InChIInChI=1S/C13H26O3/c1-4-6-7-8-9-12(14)10-13(15)16-11(3)5-2/h11-12,14H,4-10H2,1-3H3
InChIKeyYMISYKFYXQCOFQ-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yl 3-hydroxynonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-hydroxynonanoate?
The IUPAC name of butan-2-yl 3-hydroxynonanoate (CID 3021445) is butan-2-yl 3-hydroxynonanoate.
What is the SMILES notation for butan-2-yl 3-hydroxynonanoate?
The canonical SMILES for butan-2-yl 3-hydroxynonanoate is CCCCCCC(O)CC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 3-hydroxynonanoate?
The InChIKey is YMISYKFYXQCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-6-7-8-9-12(14)10-13(15)16-11(3)5-2/h11-12,14H,4-10H2,1-3H3.
What are the key properties of butan-2-yl 3-hydroxynonanoate?
butan-2-yl 3-hydroxynonanoate has a molecular weight of 230.35 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-hydroxynonanoate is sourced from PubChem (CID 3021445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).