6-pentoxyoxan-2-one

C10H18O3 — CID 70139952

IUPAC6-pentoxyoxan-2-one
SMILESCCCCCOC1CCCC(=O)O1
InChIInChI=1S/C10H18O3/c1-2-3-4-8-12-10-7-5-6-9(11)13-10/h10H,2-8H2,1H3
InChIKeyDREKUGJRACZUMV-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.25
Rot. Bonds5

About 6-pentoxyoxan-2-one

6-pentoxyoxan-2-one (PubChem CID 70139952) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 6-pentoxyoxan-2-one.

Molecular Properties

Compound Name6-pentoxyoxan-2-one
PubChem CID70139952
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name6-pentoxyoxan-2-one
SMILESCCCCCOC1CCCC(=O)O1
InChIInChI=1S/C10H18O3/c1-2-3-4-8-12-10-7-5-6-9(11)13-10/h10H,2-8H2,1H3
InChIKeyDREKUGJRACZUMV-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 6-pentoxyoxan-2-one?
The IUPAC name of 6-pentoxyoxan-2-one (CID 70139952) is 6-pentoxyoxan-2-one.
What is the SMILES notation for 6-pentoxyoxan-2-one?
The canonical SMILES for 6-pentoxyoxan-2-one is CCCCCOC1CCCC(=O)O1.
What is the InChIKey of 6-pentoxyoxan-2-one?
The InChIKey is DREKUGJRACZUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-8-12-10-7-5-6-9(11)13-10/h10H,2-8H2,1H3.
What are the key properties of 6-pentoxyoxan-2-one?
6-pentoxyoxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentoxyoxan-2-one is sourced from PubChem (CID 70139952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).