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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,4S,5R)-4-hydroxy-3,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034006
Shikimeran A
CID 132546249
Cytospone F
CID 170988453
Hexitronic acid
CID 170988633
Shikimeran B
CID 170989121
Shikimeran C
CID 170989122
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
CID 14915699
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
CID 14924824
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
CID 14924825
2-Hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 90947616
(Rac)-dimethyl 5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 129884324
(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one
CID 134830656

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).