2-hydroxypropanoyl hexanoate

C9H16O4 — CID 11206249

IUPAC2-hydroxypropanoyl hexanoate
SMILESCCCCCC(=O)OC(=O)C(C)O
InChIInChI=1S/C9H16O4/c1-3-4-5-6-8(11)13-9(12)7(2)10/h7,10H,3-6H2,1-2H3
InChIKeyXVTDINVUVOXJIY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.02
Rot. Bonds5

About 2-hydroxypropanoyl hexanoate

2-hydroxypropanoyl hexanoate (PubChem CID 11206249) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-hydroxypropanoyl hexanoate.

Molecular Properties

Compound Name2-hydroxypropanoyl hexanoate
PubChem CID11206249
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-hydroxypropanoyl hexanoate
SMILESCCCCCC(=O)OC(=O)C(C)O
InChIInChI=1S/C9H16O4/c1-3-4-5-6-8(11)13-9(12)7(2)10/h7,10H,3-6H2,1-2H3
InChIKeyXVTDINVUVOXJIY-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl hexanoate?
The IUPAC name of 2-hydroxypropanoyl hexanoate (CID 11206249) is 2-hydroxypropanoyl hexanoate.
What is the SMILES notation for 2-hydroxypropanoyl hexanoate?
The canonical SMILES for 2-hydroxypropanoyl hexanoate is CCCCCC(=O)OC(=O)C(C)O.
What is the InChIKey of 2-hydroxypropanoyl hexanoate?
The InChIKey is XVTDINVUVOXJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-5-6-8(11)13-9(12)7(2)10/h7,10H,3-6H2,1-2H3.
What are the key properties of 2-hydroxypropanoyl hexanoate?
2-hydroxypropanoyl hexanoate has a molecular weight of 188.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl hexanoate is sourced from PubChem (CID 11206249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).