[2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate

C13H22O4 — CID 121445159

IUPAC[2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1C=COC(CO)C1C
InChIInChI=1S/C13H22O4/c1-4-10(5-2)13(15)17-11-6-7-16-12(8-14)9(11)3/h6-7,9-12,14H,4-5,8H2,1-3H3
InChIKeyYKSLMORHPGDUSQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.88
Rot. Bonds5

About [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate

[2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate (PubChem CID 121445159) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate
PubChem CID121445159
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1C=COC(CO)C1C
InChIInChI=1S/C13H22O4/c1-4-10(5-2)13(15)17-11-6-7-16-12(8-14)9(11)3/h6-7,9-12,14H,4-5,8H2,1-3H3
InChIKeyYKSLMORHPGDUSQ-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate?
The IUPAC name of [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate (CID 121445159) is [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate?
The canonical SMILES for [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate is CCC(CC)C(=O)OC1C=COC(CO)C1C.
What is the InChIKey of [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate?
The InChIKey is YKSLMORHPGDUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-10(5-2)13(15)17-11-6-7-16-12(8-14)9(11)3/h6-7,9-12,14H,4-5,8H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate?
[2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyran-4-yl] 2-ethylbutanoate is sourced from PubChem (CID 121445159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).