butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate

C12H20O3 — CID 13309734

IUPACbutyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate
SMILESCCCCOC(=O)C1(C)CCC=C(C)O1
InChIInChI=1S/C12H20O3/c1-4-5-9-14-11(13)12(3)8-6-7-10(2)15-12/h7H,4-6,8-9H2,1-3H3
InChIKeyJWEXWLXIFVMELC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds4

About butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate

butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate (PubChem CID 13309734) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate
PubChem CID13309734
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namebutyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate
SMILESCCCCOC(=O)C1(C)CCC=C(C)O1
InChIInChI=1S/C12H20O3/c1-4-5-9-14-11(13)12(3)8-6-7-10(2)15-12/h7H,4-6,8-9H2,1-3H3
InChIKeyJWEXWLXIFVMELC-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate?
The IUPAC name of butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate (CID 13309734) is butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate.
What is the SMILES notation for butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate?
The canonical SMILES for butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate is CCCCOC(=O)C1(C)CCC=C(C)O1.
What is the InChIKey of butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate?
The InChIKey is JWEXWLXIFVMELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-9-14-11(13)12(3)8-6-7-10(2)15-12/h7H,4-6,8-9H2,1-3H3.
What are the key properties of butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate?
butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,6-dimethyl-3,4-dihydropyran-2-carboxylate is sourced from PubChem (CID 13309734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).