methyl 5,5-dihydroxyheptanoate

C8H16O4 — CID 174405029

IUPACmethyl 5,5-dihydroxyheptanoate
SMILESCCC(O)(O)CCCC(=O)OC
InChIInChI=1S/C8H16O4/c1-3-8(10,11)6-4-5-7(9)12-2/h10-11H,3-6H2,1-2H3
InChIKeyZXFIXMCWVKCBTL-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.42
Rot. Bonds5

About methyl 5,5-dihydroxyheptanoate

methyl 5,5-dihydroxyheptanoate (PubChem CID 174405029) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 5,5-dihydroxyheptanoate.

Molecular Properties

Compound Namemethyl 5,5-dihydroxyheptanoate
PubChem CID174405029
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl 5,5-dihydroxyheptanoate
SMILESCCC(O)(O)CCCC(=O)OC
InChIInChI=1S/C8H16O4/c1-3-8(10,11)6-4-5-7(9)12-2/h10-11H,3-6H2,1-2H3
InChIKeyZXFIXMCWVKCBTL-UHFFFAOYSA-N
XLogP0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 5,5-dimethylheptanoate
CID 174428113
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl tricosanedioate
CID 12632762
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 5,5-dimethylundecanoate
CID 138647692
acetic acid;methyl hexanoate
CID 174781509

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dihydroxyheptanoate?
The IUPAC name of methyl 5,5-dihydroxyheptanoate (CID 174405029) is methyl 5,5-dihydroxyheptanoate.
What is the SMILES notation for methyl 5,5-dihydroxyheptanoate?
The canonical SMILES for methyl 5,5-dihydroxyheptanoate is CCC(O)(O)CCCC(=O)OC.
What is the InChIKey of methyl 5,5-dihydroxyheptanoate?
The InChIKey is ZXFIXMCWVKCBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-8(10,11)6-4-5-7(9)12-2/h10-11H,3-6H2,1-2H3.
What are the key properties of methyl 5,5-dihydroxyheptanoate?
methyl 5,5-dihydroxyheptanoate has a molecular weight of 176.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dihydroxyheptanoate is sourced from PubChem (CID 174405029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).