butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate

C11H18O3 — CID 11074366

IUPACbutyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CC(C)=CCO1
InChIInChI=1S/C11H18O3/c1-3-4-6-14-11(12)10-8-9(2)5-7-13-10/h5,10H,3-4,6-8H2,1-2H3
InChIKeyMTBIWOKGXWVPIE-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate

butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 11074366) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID11074366
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCCCOC(=O)C1CC(C)=CCO1
InChIInChI=1S/C11H18O3/c1-3-4-6-14-11(12)10-8-9(2)5-7-13-10/h5,10H,3-4,6-8H2,1-2H3
InChIKeyMTBIWOKGXWVPIE-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 11074366) is butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate is CCCCOC(=O)C1CC(C)=CCO1.
What is the InChIKey of butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is MTBIWOKGXWVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-6-14-11(12)10-8-9(2)5-7-13-10/h5,10H,3-4,6-8H2,1-2H3.
What are the key properties of butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 11074366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).