methyl 4,8-dihydroxyoctanoate

C9H18O4 — CID 174750860

IUPACmethyl 4,8-dihydroxyoctanoate
SMILESCOC(=O)CCC(O)CCCCO
InChIInChI=1S/C9H18O4/c1-13-9(12)6-5-8(11)4-2-3-7-10/h8,10-11H,2-7H2,1H3
InChIKeyRZBABLZPTIEOSQ-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds7

About methyl 4,8-dihydroxyoctanoate

methyl 4,8-dihydroxyoctanoate (PubChem CID 174750860) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl 4,8-dihydroxyoctanoate.

Molecular Properties

Compound Namemethyl 4,8-dihydroxyoctanoate
PubChem CID174750860
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namemethyl 4,8-dihydroxyoctanoate
SMILESCOC(=O)CCC(O)CCCCO
InChIInChI=1S/C9H18O4/c1-13-9(12)6-5-8(11)4-2-3-7-10/h8,10-11H,2-7H2,1H3
InChIKeyRZBABLZPTIEOSQ-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
methyl 8-ethoxy-4-hydroxyoctanoate
CID 138564422
2-methylpropanoyl 4,8-dihydroxyoctanoate
CID 87863806
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478

Frequently Asked Questions

What is the IUPAC name of methyl 4,8-dihydroxyoctanoate?
The IUPAC name of methyl 4,8-dihydroxyoctanoate (CID 174750860) is methyl 4,8-dihydroxyoctanoate.
What is the SMILES notation for methyl 4,8-dihydroxyoctanoate?
The canonical SMILES for methyl 4,8-dihydroxyoctanoate is COC(=O)CCC(O)CCCCO.
What is the InChIKey of methyl 4,8-dihydroxyoctanoate?
The InChIKey is RZBABLZPTIEOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-13-9(12)6-5-8(11)4-2-3-7-10/h8,10-11H,2-7H2,1H3.
What are the key properties of methyl 4,8-dihydroxyoctanoate?
methyl 4,8-dihydroxyoctanoate has a molecular weight of 190.24 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dihydroxyoctanoate is sourced from PubChem (CID 174750860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).