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

C8H12O4 — CID 67329448

IUPACethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOCC1O
InChIInChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h3,7,9H,2,4-5H2,1H3
InChIKeySVHKVBUEXYUSDF-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds2

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

ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 67329448) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID67329448
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOCC1O
InChIInChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h3,7,9H,2,4-5H2,1H3
InChIKeySVHKVBUEXYUSDF-UHFFFAOYSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate (CID 67329448) is ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1=CCOCC1O.
What is the InChIKey of ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is SVHKVBUEXYUSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-12-8(10)6-3-4-11-5-7(6)9/h3,7,9H,2,4-5H2,1H3.
What are the key properties of ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate?
ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 67329448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).