6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate

C9H16O6 — CID 174628975

IUPAC6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC(O)CO
InChIInChI=1S/C9H16O6/c1-14-7(11)4-2-3-5-8(12)15-9(13)6-10/h9-10,13H,2-6H2,1H3
InChIKeyBUNZFYBMZVKPES-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.43
Rot. Bonds7

About 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate

6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate (PubChem CID 174628975) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate.

Molecular Properties

Compound Name6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
PubChem CID174628975
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC(O)CO
InChIInChI=1S/C9H16O6/c1-14-7(11)4-2-3-5-8(12)15-9(13)6-10/h9-10,13H,2-6H2,1H3
InChIKeyBUNZFYBMZVKPES-UHFFFAOYSA-N
XLogP-0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate
CID 11477862
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
bis(1-hydroxybutyl) hexanedioate
CID 88811322
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514

Frequently Asked Questions

What is the IUPAC name of 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate?
The IUPAC name of 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate (CID 174628975) is 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate.
What is the SMILES notation for 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate?
The canonical SMILES for 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate is COC(=O)CCCCC(=O)OC(O)CO.
What is the InChIKey of 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate?
The InChIKey is BUNZFYBMZVKPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-14-7(11)4-2-3-5-8(12)15-9(13)6-10/h9-10,13H,2-6H2,1H3.
What are the key properties of 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate?
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate has a molecular weight of 220.22 g/mol, XLogP of -0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate is sourced from PubChem (CID 174628975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).