methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate

C11H20O4 — CID 62395274

IUPACmethyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
SMILESCCC(C(=O)OC)C(O)C1CCOCC1
InChIInChI=1S/C11H20O4/c1-3-9(11(13)14-2)10(12)8-4-6-15-7-5-8/h8-10,12H,3-7H2,1-2H3
InChIKeyFEWMLFSNJWXZFU-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.97
Rot. Bonds4

About methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate

methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate (PubChem CID 62395274) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
PubChem CID62395274
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
SMILESCCC(C(=O)OC)C(O)C1CCOCC1
InChIInChI=1S/C11H20O4/c1-3-9(11(13)14-2)10(12)8-4-6-15-7-5-8/h8-10,12H,3-7H2,1-2H3
InChIKeyFEWMLFSNJWXZFU-UHFFFAOYSA-N
XLogP0.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methoxy-2-(oxan-4-yl)propanoate
CID 117239855
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
(2S,3S)-2-amino-3-methyl-N-[1-(oxan-4-yl)ethyl]pentanamide
CID 103833265
CID 88879043
CID 88879043
(2S)-2-amino-N-[1-(oxan-4-yl)ethyl]butanamide
CID 103797658
2-[1-(oxan-4-yl)ethylamino]butanamide
CID 103768077
2-ethoxy-1-(oxan-4-yl)butan-1-ol
CID 116711020
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
methyl 2-[cyclohexyl(methylamino)methyl]butanoate
CID 116960442
methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
CID 94376600
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate?
The IUPAC name of methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate (CID 62395274) is methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate.
What is the SMILES notation for methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate?
The canonical SMILES for methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate is CCC(C(=O)OC)C(O)C1CCOCC1.
What is the InChIKey of methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate?
The InChIKey is FEWMLFSNJWXZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-9(11(13)14-2)10(12)8-4-6-15-7-5-8/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate?
methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate has a molecular weight of 216.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate is sourced from PubChem (CID 62395274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).