butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate

C12H18O4 — CID 172840332

IUPACbutyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1=CCC(=O)C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-5-8-15-11(14)9-6-7-10(13)12(2,3)16-9/h6H,4-5,7-8H2,1-3H3
InChIKeyWSAWMTZPQAEFAG-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds4

About butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate

butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate (PubChem CID 172840332) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate
PubChem CID172840332
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1=CCC(=O)C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-5-8-15-11(14)9-6-7-10(13)12(2,3)16-9/h6H,4-5,7-8H2,1-3H3
InChIKeyWSAWMTZPQAEFAG-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
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 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate?
The IUPAC name of butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate (CID 172840332) is butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate.
What is the SMILES notation for butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate?
The canonical SMILES for butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate is CCCCOC(=O)C1=CCC(=O)C(C)(C)O1.
What is the InChIKey of butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate?
The InChIKey is WSAWMTZPQAEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-8-15-11(14)9-6-7-10(13)12(2,3)16-9/h6H,4-5,7-8H2,1-3H3.
What are the key properties of butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate?
butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6,6-dimethyl-5-oxo-4H-pyran-2-carboxylate is sourced from PubChem (CID 172840332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).