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

C9H14O3 — CID 15178541

IUPACethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCOC(=O)C1=C(C)CCCO1
InChIInChI=1S/C9H14O3/c1-3-11-9(10)8-7(2)5-4-6-12-8/h3-6H2,1-2H3
InChIKeyIPXXDKMBYZHRSW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds2

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

ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 15178541) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID15178541
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCOC(=O)C1=C(C)CCCO1
InChIInChI=1S/C9H14O3/c1-3-11-9(10)8-7(2)5-4-6-12-8/h3-6H2,1-2H3
InChIKeyIPXXDKMBYZHRSW-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 15178541) is ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate is CCOC(=O)C1=C(C)CCCO1.
What is the InChIKey of ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is IPXXDKMBYZHRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-11-9(10)8-7(2)5-4-6-12-8/h3-6H2,1-2H3.
What are the key properties of ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 15178541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).