ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

C12H20O4 — CID 536130

IUPACethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(C(O)CC)CC1
InChIInChI=1S/C12H20O4/c1-4-10(13)11-7-6-9(8(3)16-11)12(14)15-5-2/h10-11,13H,4-7H2,1-3H3
InChIKeyBUXWKVLMWVHGAC-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 536130) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID536130
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(C(O)CC)CC1
InChIInChI=1S/C12H20O4/c1-4-10(13)11-7-6-9(8(3)16-11)12(14)15-5-2/h10-11,13H,4-7H2,1-3H3
InChIKeyBUXWKVLMWVHGAC-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 536130) is ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C)OC(C(O)CC)CC1.
What is the InChIKey of ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is BUXWKVLMWVHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-10(13)11-7-6-9(8(3)16-11)12(14)15-5-2/h10-11,13H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxypropyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 536130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).