bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid

C26H52O16 — CID 160850611

IUPACbis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid
SMILESCOCOCC(COCOC)C(=O)O.COCOCC(COCOC)C(C)=O.COCOCC(COCOC)C(C)=O
InChIInChI=1S/2C9H18O5.C8H16O6/c2*1-8(10)9(4-13-6-11-2)5-14-7-12-3;1-11-5-13-3-7(8(9)10)4-14-6-12-2/h2*9H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeySJFBJPSNFPMFMY-UHFFFAOYSA-N
MW620.69 g/mol
LogP0.79
Rot. Bonds27

About bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid

bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid (PubChem CID 160850611) has the molecular formula C26H52O16 and a molecular weight of 620.69 g/mol. Its IUPAC name is bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid.

Molecular Properties

Compound Namebis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid
PubChem CID160850611
Molecular FormulaC26H52O16
Molecular Weight620.69 g/mol
Exact Mass620.33
IUPAC Namebis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid
SMILESCOCOCC(COCOC)C(=O)O.COCOCC(COCOC)C(C)=O.COCOCC(COCOC)C(C)=O
InChIInChI=1S/2C9H18O5.C8H16O6/c2*1-8(10)9(4-13-6-11-2)5-14-7-12-3;1-11-5-13-3-7(8(9)10)4-14-6-12-2/h2*9H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeySJFBJPSNFPMFMY-UHFFFAOYSA-N
XLogP0.79
TPSA182.20 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

2-(2-methoxyethoxymethyl)hex-5-enoic acid
CID 146545339
2-(methoxymethyl)hex-5-enoic acid
CID 146545630
3-(aminomethyl)-4-methoxybutan-2-one
CID 59279706
3-methyl-4-[(2-methyl-3-oxobutoxy)methoxy]butan-2-one
CID 23594106
2-(methoxymethyl)-4-oxopentanedioic acid
CID 15097822
4-methyl-2-(2-methylpropoxymethyl)pentanoic acid
CID 23168896
2-amino-3-(2-methoxyethoxy)propanoic acid
CID 20596399
(2R)-2-(methoxymethoxy)propanoic acid
CID 10844423
(3S)-3-amino-4-[2-(2-methoxyethoxy)ethoxy]butan-2-one
CID 59672514
3-(methoxymethoxy)-2-methylpropanal
CID 15597941
2-[2-(methoxymethoxy)ethyl]propanedioic acid;2-[2-(methoxymethoxy)ethyl]propane-1,3-diol
CID 90868246
1,2,3-tris(methoxymethoxy)propane
CID 54530137

Frequently Asked Questions

What is the IUPAC name of bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid?
The IUPAC name of bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid (CID 160850611) is bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid.
What is the SMILES notation for bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid?
The canonical SMILES for bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid is COCOCC(COCOC)C(=O)O.COCOCC(COCOC)C(C)=O.COCOCC(COCOC)C(C)=O.
What is the InChIKey of bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid?
The InChIKey is SJFBJPSNFPMFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O5.C8H16O6/c2*1-8(10)9(4-13-6-11-2)5-14-7-12-3;1-11-5-13-3-7(8(9)10)4-14-6-12-2/h2*9H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid?
bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid has a molecular weight of 620.69 g/mol, XLogP of 0.79, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(methoxymethoxy)-3-(methoxymethoxymethyl)butan-2-one);3-(methoxymethoxy)-2-(methoxymethoxymethyl)propanoic acid is sourced from PubChem (CID 160850611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).