butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate

C11H16O4 — CID 139583826

IUPACbutyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate
SMILESCCCCOC(=O)CC1=COCCC1=O
InChIInChI=1S/C11H16O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h8H,2-7H2,1H3
InChIKeyDPBSCIKCRBKFLP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds5

About butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate

butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate (PubChem CID 139583826) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate
PubChem CID139583826
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namebutyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate
SMILESCCCCOC(=O)CC1=COCCC1=O
InChIInChI=1S/C11H16O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h8H,2-7H2,1H3
InChIKeyDPBSCIKCRBKFLP-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate?
The IUPAC name of butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate (CID 139583826) is butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate.
What is the SMILES notation for butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate?
The canonical SMILES for butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate is CCCCOC(=O)CC1=COCCC1=O.
What is the InChIKey of butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate?
The InChIKey is DPBSCIKCRBKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h8H,2-7H2,1H3.
What are the key properties of butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate?
butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-oxo-2,3-dihydropyran-5-yl)acetate is sourced from PubChem (CID 139583826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).