ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate

C10H16O3 — CID 11953641

IUPACethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CO1
InChIInChI=1S/C10H16O3/c1-4-12-10(11)9-5-7(2)8(3)6-13-9/h9H,4-6H2,1-3H3
InChIKeyAIODUTCADHYBDL-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds2

About ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate

ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 11953641) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID11953641
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CO1
InChIInChI=1S/C10H16O3/c1-4-12-10(11)9-5-7(2)8(3)6-13-9/h9H,4-6H2,1-3H3
InChIKeyAIODUTCADHYBDL-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920699
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4,5-dimethyl-, diethyl ester
CID 10956171
ethyl (2R)-4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10877795
methyl (2S,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 101342640
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
methyl (2R,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 134995940
methyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 32502
methyl (6S)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323301
methyl (6R)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323302
ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10749668
Methyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 15200909
propan-2-yl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 73116560

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 11953641) is ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate is CCOC(=O)C1CC(C)=C(C)CO1.
What is the InChIKey of ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is AIODUTCADHYBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-12-10(11)9-5-7(2)8(3)6-13-9/h9H,4-6H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate?
ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 11953641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).