methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate

C9H16O5 — CID 88863835

IUPACmethyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate
SMILESCCC(=O)C(O)C(C)C(O)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-6(10)7(11)5(2)8(12)9(13)14-3/h5,7-8,11-12H,4H2,1-3H3
InChIKeyDDTOBGAVDHNVAT-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.50
Rot. Bonds5

About methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate

methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate (PubChem CID 88863835) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate
PubChem CID88863835
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate
SMILESCCC(=O)C(O)C(C)C(O)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-6(10)7(11)5(2)8(12)9(13)14-3/h5,7-8,11-12H,4H2,1-3H3
InChIKeyDDTOBGAVDHNVAT-UHFFFAOYSA-N
XLogP-0.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
(1-methoxy-1,3-dioxopentan-2-yl)azanium
CID 167407438
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
methyl (5R)-5-amino-2-hydroxy-4-oxohexanoate
CID 174417154
actinium;methyl 2,3,5-trihydroxy-4-oxopentanoate
CID 22955416
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
carbonic acid;2-hydroxypentan-3-one
CID 174710122
methyl 5-ethyl-2-hydroxy-4-oxoheptanoate
CID 19688722
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate?
The IUPAC name of methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate (CID 88863835) is methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate.
What is the SMILES notation for methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate?
The canonical SMILES for methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate is CCC(=O)C(O)C(C)C(O)C(=O)OC.
What is the InChIKey of methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate?
The InChIKey is DDTOBGAVDHNVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-6(10)7(11)5(2)8(12)9(13)14-3/h5,7-8,11-12H,4H2,1-3H3.
What are the key properties of methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate?
methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate has a molecular weight of 204.22 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydroxy-3-methyl-5-oxoheptanoate is sourced from PubChem (CID 88863835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).