propyl 6-hydroxyhexanoate

C9H18O3 — CID 18356472

IUPACpropyl 6-hydroxyhexanoate
SMILESCCCOC(=O)CCCCCO
InChIInChI=1S/C9H18O3/c1-2-8-12-9(11)6-4-3-5-7-10/h10H,2-8H2,1H3
InChIKeyGFTVKOOSBKTATA-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds7

About propyl 6-hydroxyhexanoate

propyl 6-hydroxyhexanoate (PubChem CID 18356472) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is propyl 6-hydroxyhexanoate.

Molecular Properties

Compound Namepropyl 6-hydroxyhexanoate
PubChem CID18356472
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepropyl 6-hydroxyhexanoate
SMILESCCCOC(=O)CCCCCO
InChIInChI=1S/C9H18O3/c1-2-8-12-9(11)6-4-3-5-7-10/h10H,2-8H2,1H3
InChIKeyGFTVKOOSBKTATA-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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 propyl 6-hydroxyhexanoate?
The IUPAC name of propyl 6-hydroxyhexanoate (CID 18356472) is propyl 6-hydroxyhexanoate.
What is the SMILES notation for propyl 6-hydroxyhexanoate?
The canonical SMILES for propyl 6-hydroxyhexanoate is CCCOC(=O)CCCCCO.
What is the InChIKey of propyl 6-hydroxyhexanoate?
The InChIKey is GFTVKOOSBKTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-8-12-9(11)6-4-3-5-7-10/h10H,2-8H2,1H3.
What are the key properties of propyl 6-hydroxyhexanoate?
propyl 6-hydroxyhexanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-hydroxyhexanoate is sourced from PubChem (CID 18356472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).