hexyl 2-hydroxypropanoate

C9H18O3 — CID 519757

IUPAChexyl 2-hydroxypropanoate
SMILESCCCCCCOC(=O)C(C)O
InChIInChI=1S/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3
InChIKeyKDPXOGYCOOUWOS-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds6

About hexyl 2-hydroxypropanoate

hexyl 2-hydroxypropanoate (PubChem CID 519757) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is hexyl 2-hydroxypropanoate.

Molecular Properties

Compound Namehexyl 2-hydroxypropanoate
PubChem CID519757
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namehexyl 2-hydroxypropanoate
SMILESCCCCCCOC(=O)C(C)O
InChIInChI=1S/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3
InChIKeyKDPXOGYCOOUWOS-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
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-hydroxypropanoate?
The IUPAC name of hexyl 2-hydroxypropanoate (CID 519757) is hexyl 2-hydroxypropanoate.
What is the SMILES notation for hexyl 2-hydroxypropanoate?
The canonical SMILES for hexyl 2-hydroxypropanoate is CCCCCCOC(=O)C(C)O.
What is the InChIKey of hexyl 2-hydroxypropanoate?
The InChIKey is KDPXOGYCOOUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3.
What are the key properties of hexyl 2-hydroxypropanoate?
hexyl 2-hydroxypropanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxypropanoate is sourced from PubChem (CID 519757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).