methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate

C15H30O9 — CID 58807542

IUPACmethyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate
SMILESCOC(=O)CCCOCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C15H30O9/c1-22-13(21)3-2-4-23-11-15(8-19,9-20)12-24-10-14(5-16,6-17)7-18/h16-20H,2-12H2,1H3
InChIKeyGQSFXYVBYVSOHE-UHFFFAOYSA-N
MW354.40 g/mol
LogP-2.09
Rot. Bonds15

About methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate

methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate (PubChem CID 58807542) has the molecular formula C15H30O9 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate
PubChem CID58807542
Molecular FormulaC15H30O9
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Namemethyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate
SMILESCOC(=O)CCCOCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C15H30O9/c1-22-13(21)3-2-4-23-11-15(8-19,9-20)12-24-10-14(5-16,6-17)7-18/h16-20H,2-12H2,1H3
InChIKeyGQSFXYVBYVSOHE-UHFFFAOYSA-N
XLogP-2.09
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate with MolForge

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Related Compounds

methyl 3-[2,2-bis(3-hydroxypropoxymethyl)-3-(3-methoxy-3-oxopropoxy)propoxy]propanoate;hydrate
CID 161390165
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butanoate
CID 10586756
methyl 4-[2-(methylamino)ethoxy]butanoate
CID 82353174
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 4-heptoxybutanoate
CID 43378175
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
dimethyl hexanedioate;stannane
CID 173290076
methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469998
methyl 4-methoxybutanoate
CID 542317
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate?
The IUPAC name of methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate (CID 58807542) is methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate.
What is the SMILES notation for methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate?
The canonical SMILES for methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate is COC(=O)CCCOCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate?
The InChIKey is GQSFXYVBYVSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O9/c1-22-13(21)3-2-4-23-11-15(8-19,9-20)12-24-10-14(5-16,6-17)7-18/h16-20H,2-12H2,1H3.
What are the key properties of methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate?
methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate has a molecular weight of 354.40 g/mol, XLogP of -2.09, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]butanoate is sourced from PubChem (CID 58807542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).