ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

C8H12O4 — CID 130127330

IUPACethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=COC(O)CC1
InChIInChI=1S/C8H12O4/c1-2-11-8(10)6-3-4-7(9)12-5-6/h5,7,9H,2-4H2,1H3
InChIKeyVSZHETMRTGERQW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.56
Rot. Bonds2

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

ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 130127330) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID130127330
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=COC(O)CC1
InChIInChI=1S/C8H12O4/c1-2-11-8(10)6-3-4-7(9)12-5-6/h5,7,9H,2-4H2,1H3
InChIKeyVSZHETMRTGERQW-UHFFFAOYSA-N
XLogP0.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 130127330) is ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=COC(O)CC1.
What is the InChIKey of ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is VSZHETMRTGERQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-11-8(10)6-3-4-7(9)12-5-6/h5,7,9H,2-4H2,1H3.
What are the key properties of ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 130127330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).