6-pentyloxan-2-one

C10H18O2 — CID 12810

IUPAC6-pentyloxan-2-one
SMILESCCCCCC1CCCC(=O)O1
InChIInChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
InChIKeyGHBSPIPJMLAMEP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.66
Rot. Bonds4

About 6-pentyloxan-2-one

6-pentyloxan-2-one (PubChem CID 12810) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 6-pentyloxan-2-one.

Molecular Properties

Compound Name6-pentyloxan-2-one
PubChem CID12810
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name6-pentyloxan-2-one
SMILESCCCCCC1CCCC(=O)O1
InChIInChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
InChIKeyGHBSPIPJMLAMEP-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentyloxan-2-one?
The IUPAC name of 6-pentyloxan-2-one (CID 12810) is 6-pentyloxan-2-one.
What is the SMILES notation for 6-pentyloxan-2-one?
The canonical SMILES for 6-pentyloxan-2-one is CCCCCC1CCCC(=O)O1.
What is the InChIKey of 6-pentyloxan-2-one?
The InChIKey is GHBSPIPJMLAMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3.
What are the key properties of 6-pentyloxan-2-one?
6-pentyloxan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyloxan-2-one is sourced from PubChem (CID 12810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).