3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate

C12H18O4 — CID 68994958

IUPAC3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate
SMILESC1=COCCC1.COC(=O)C1CCC=CO1
InChIInChI=1S/C7H10O3.C5H8O/c1-9-7(8)6-4-2-3-5-10-6;1-2-4-6-5-3-1/h3,5-6H,2,4H2,1H3;2,4H,1,3,5H2
InChIKeyWMEKSCIWJJKILO-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.16
Rot. Bonds1

About 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate

3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 68994958) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID68994958
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate
SMILESC1=COCCC1.COC(=O)C1CCC=CO1
InChIInChI=1S/C7H10O3.C5H8O/c1-9-7(8)6-4-2-3-5-10-6;1-2-4-6-5-3-1/h3,5-6H,2,4H2,1H3;2,4H,1,3,5H2
InChIKeyWMEKSCIWJJKILO-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate (CID 68994958) is 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate is C1=COCCC1.COC(=O)C1CCC=CO1.
What is the InChIKey of 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is WMEKSCIWJJKILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C5H8O/c1-9-7(8)6-4-2-3-5-10-6;1-2-4-6-5-3-1/h3,5-6H,2,4H2,1H3;2,4H,1,3,5H2.
What are the key properties of 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate?
3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 68994958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).