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

C9H14O3 — CID 10749668

IUPACethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=CCO1
InChIInChI=1S/C9H14O3/c1-3-11-9(10)8-6-7(2)4-5-12-8/h4,8H,3,5-6H2,1-2H3
InChIKeySBENLRUVWAJUTN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

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

ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 10749668) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID10749668
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=CCO1
InChIInChI=1S/C9H14O3/c1-3-11-9(10)8-6-7(2)4-5-12-8/h4,8H,3,5-6H2,1-2H3
InChIKeySBENLRUVWAJUTN-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 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

Related Compounds

[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11974281
methyl 4-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920698
ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 11953641
methyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 13756578
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
methyl (2S,6R)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10820815
ethyl (2R)-4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10877795
Methyl 2-cyclohex-2-en-1-yloxyacetate
CID 13584107
methyl (2S,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 101342640
methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 102376970
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418
Rac-methyl 5-(2-methoxy-2-oxoethoxy)cyclohexa-1,3-diene-1-carboxylate
CID 132281639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 10749668) is ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate is CCOC(=O)C1CC(C)=CCO1.
What is the InChIKey of ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is SBENLRUVWAJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-11-9(10)8-6-7(2)4-5-12-8/h4,8H,3,5-6H2,1-2H3.
What are the key properties of ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate?
ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 10749668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).