2-butoxy-2H-pyran-5-one

C9H14O3 — CID 21397289

IUPAC2-butoxy-2H-pyran-5-one
SMILESCCCCOC1C=CC(=O)CO1
InChIInChI=1S/C9H14O3/c1-2-3-6-11-9-5-4-8(10)7-12-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyZXNQSMFGPQEBKM-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About 2-butoxy-2H-pyran-5-one

2-butoxy-2H-pyran-5-one (PubChem CID 21397289) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-butoxy-2H-pyran-5-one.

Molecular Properties

Compound Name2-butoxy-2H-pyran-5-one
PubChem CID21397289
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-butoxy-2H-pyran-5-one
SMILESCCCCOC1C=CC(=O)CO1
InChIInChI=1S/C9H14O3/c1-2-3-6-11-9-5-4-8(10)7-12-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyZXNQSMFGPQEBKM-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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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Related Compounds

6-methoxy-3,6-dihydro-2H-pyran-3-one
CID 13011785
2H-Pyran-3(6H)-one, 2-ethyl-6-methoxy-
CID 332602
Methyl 2,3,6-trideoxy-alpha-glycero-hex-2-enopyranosid-4-ulose
CID 3082380
(2R,6S)-2-methoxy-6-methyl-2H-pyran-5-one
CID 11073522
6-Acetoxy-2H-pyran-3(6H)-one
CID 11116290
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
4-Oxo-5-methoxy-2-penten-5-olide
CID 86145415
(2R,4aR,9aS)-2-methyl-4a,9a-dihydro-4H-[1,3]dioxino[5,4-b]oxepin-7-one
CID 16071457
[(2R)-5-oxo-2H-pyran-2-yl] acetate
CID 10866577
2H-Pyran-3(6H)-one, 6-(acetyloxy)-, (6S)-
CID 10920749
2H-Pyran-3(6H)-one, 6-(1,1-dimethylethoxy)-
CID 11137555
tert-butyl [(2S,6S)-6-methyl-5-oxo-2H-pyran-2-yl] carbonate
CID 11665775

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2H-pyran-5-one?
The IUPAC name of 2-butoxy-2H-pyran-5-one (CID 21397289) is 2-butoxy-2H-pyran-5-one.
What is the SMILES notation for 2-butoxy-2H-pyran-5-one?
The canonical SMILES for 2-butoxy-2H-pyran-5-one is CCCCOC1C=CC(=O)CO1.
What is the InChIKey of 2-butoxy-2H-pyran-5-one?
The InChIKey is ZXNQSMFGPQEBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-6-11-9-5-4-8(10)7-12-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 2-butoxy-2H-pyran-5-one?
2-butoxy-2H-pyran-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2H-pyran-5-one is sourced from PubChem (CID 21397289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).