dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate

C15H26O7 — CID 11088425

IUPACdimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate
SMILESCOC(=O)CCCCCCC(=O)C(O)(CO)CCC(=O)OC
InChIInChI=1S/C15H26O7/c1-21-13(18)8-6-4-3-5-7-12(17)15(20,11-16)10-9-14(19)22-2/h16,20H,3-11H2,1-2H3
InChIKeyVGFCWXGZBNDBHM-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.75
Rot. Bonds12

About dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate

dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate (PubChem CID 11088425) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate.

Molecular Properties

Compound Namedimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate
PubChem CID11088425
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Namedimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate
SMILESCOC(=O)CCCCCCC(=O)C(O)(CO)CCC(=O)OC
InChIInChI=1S/C15H26O7/c1-21-13(18)8-6-4-3-5-7-12(17)15(20,11-16)10-9-14(19)22-2/h16,20H,3-11H2,1-2H3
InChIKeyVGFCWXGZBNDBHM-UHFFFAOYSA-N
XLogP0.75
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 14-hydroxytetradecanoate
CID 13245690
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 7,7-dimethoxy-6-oxooctanoate
CID 156587642
CID 162111833
CID 162111833
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 6,6-dimethylheptanoate
CID 20777196

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate?
The IUPAC name of dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate (CID 11088425) is dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate.
What is the SMILES notation for dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate?
The canonical SMILES for dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate is COC(=O)CCCCCCC(=O)C(O)(CO)CCC(=O)OC.
What is the InChIKey of dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate?
The InChIKey is VGFCWXGZBNDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7/c1-21-13(18)8-6-4-3-5-7-12(17)15(20,11-16)10-9-14(19)22-2/h16,20H,3-11H2,1-2H3.
What are the key properties of dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate?
dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate has a molecular weight of 318.37 g/mol, XLogP of 0.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxy-4-(hydroxymethyl)-5-oxododecanedioate is sourced from PubChem (CID 11088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).