ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate

C11H20O4 — CID 24749868

IUPACethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
SMILESCCOC(=O)C(C)CC(C)(CO)C(C)=O
InChIInChI=1S/C11H20O4/c1-5-15-10(14)8(2)6-11(4,7-12)9(3)13/h8,12H,5-7H2,1-4H3
InChIKeyQINHLJCSLSZHMV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.16
Rot. Bonds6

About ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate

ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate (PubChem CID 24749868) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
PubChem CID24749868
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
SMILESCCOC(=O)C(C)CC(C)(CO)C(C)=O
InChIInChI=1S/C11H20O4/c1-5-15-10(14)8(2)6-11(4,7-12)9(3)13/h8,12H,5-7H2,1-4H3
InChIKeyQINHLJCSLSZHMV-UHFFFAOYSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
CID 161307821
5-ethoxy-2-(hydroxysulfamoyloxymethyl)-2,4-dimethyl-5-oxopentanoic acid
CID 118227599
ethane;ethyl 2-methylbutanoate
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CID 89060665
CID 89060665
ethyl (2S)-3-bromo-2-methylpropanoate
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ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052
ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
CID 62517964
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 141494128
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate?
The IUPAC name of ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate (CID 24749868) is ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate?
The canonical SMILES for ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate is CCOC(=O)C(C)CC(C)(CO)C(C)=O.
What is the InChIKey of ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate?
The InChIKey is QINHLJCSLSZHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-15-10(14)8(2)6-11(4,7-12)9(3)13/h8,12H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate?
ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate is sourced from PubChem (CID 24749868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).