3-hydroxyoctyl propanoate

C11H22O3 — CID 3041169

IUPAC3-hydroxyoctyl propanoate
SMILESCCCCCC(O)CCOC(=O)CC
InChIInChI=1S/C11H22O3/c1-3-5-6-7-10(12)8-9-14-11(13)4-2/h10,12H,3-9H2,1-2H3
InChIKeyQSXZMOSYJGTJHD-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.27
Rot. Bonds8

About 3-hydroxyoctyl propanoate

3-hydroxyoctyl propanoate (PubChem CID 3041169) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 3-hydroxyoctyl propanoate.

Molecular Properties

Compound Name3-hydroxyoctyl propanoate
PubChem CID3041169
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name3-hydroxyoctyl propanoate
SMILESCCCCCC(O)CCOC(=O)CC
InChIInChI=1S/C11H22O3/c1-3-5-6-7-10(12)8-9-14-11(13)4-2/h10,12H,3-9H2,1-2H3
InChIKeyQSXZMOSYJGTJHD-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.27
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 3-hydroxyoctyl propanoate?
The IUPAC name of 3-hydroxyoctyl propanoate (CID 3041169) is 3-hydroxyoctyl propanoate.
What is the SMILES notation for 3-hydroxyoctyl propanoate?
The canonical SMILES for 3-hydroxyoctyl propanoate is CCCCCC(O)CCOC(=O)CC.
What is the InChIKey of 3-hydroxyoctyl propanoate?
The InChIKey is QSXZMOSYJGTJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-5-6-7-10(12)8-9-14-11(13)4-2/h10,12H,3-9H2,1-2H3.
What are the key properties of 3-hydroxyoctyl propanoate?
3-hydroxyoctyl propanoate has a molecular weight of 202.29 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyoctyl propanoate is sourced from PubChem (CID 3041169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).