butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane

C14H24O5 — CID 18997487

IUPACbutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
SMILESCCCCOC(=O)C1=CC(=O)CC(C)(C)O1.COC
InChIInChI=1S/C12H18O4.C2H6O/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10;1-3-2/h7H,4-6,8H2,1-3H3;1-2H3
InChIKeyHRAJCMANSDWAOX-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.24
Rot. Bonds4

About butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane

butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane (PubChem CID 18997487) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
PubChem CID18997487
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
SMILESCCCCOC(=O)C1=CC(=O)CC(C)(C)O1.COC
InChIInChI=1S/C12H18O4.C2H6O/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10;1-3-2/h7H,4-6,8H2,1-3H3;1-2H3
InChIKeyHRAJCMANSDWAOX-UHFFFAOYSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane?
The IUPAC name of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane (CID 18997487) is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane.
What is the SMILES notation for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane?
The canonical SMILES for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane is CCCCOC(=O)C1=CC(=O)CC(C)(C)O1.COC.
What is the InChIKey of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane?
The InChIKey is HRAJCMANSDWAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C2H6O/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10;1-3-2/h7H,4-6,8H2,1-3H3;1-2H3.
What are the key properties of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane?
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane has a molecular weight of 272.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane is sourced from PubChem (CID 18997487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).