barium(2+);bis(18-methoxy-18-oxooctadecanoate)

C38H70BaO8 — CID 176892597

IUPACbarium(2+);bis(18-methoxy-18-oxooctadecanoate)
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)[O-].COC(=O)CCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
InChIInChI=1S/2C19H36O4.Ba/c2*1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21;/h2*2-17H2,1H3,(H,20,21);/q;;+2/p-2
InChIKeyURASKWUQVBOIEU-UHFFFAOYSA-L
MW792.30 g/mol
LogP7.92
Rot. Bonds34

About barium(2+);bis(18-methoxy-18-oxooctadecanoate)

barium(2+);bis(18-methoxy-18-oxooctadecanoate) (PubChem CID 176892597) has the molecular formula C38H70BaO8 and a molecular weight of 792.30 g/mol. Its IUPAC name is barium(2+);bis(18-methoxy-18-oxooctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(18-methoxy-18-oxooctadecanoate)
PubChem CID176892597
Molecular FormulaC38H70BaO8
Molecular Weight792.30 g/mol
Exact Mass792.41
IUPAC Namebarium(2+);bis(18-methoxy-18-oxooctadecanoate)
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)[O-].COC(=O)CCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
InChIInChI=1S/2C19H36O4.Ba/c2*1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21;/h2*2-17H2,1H3,(H,20,21);/q;;+2/p-2
InChIKeyURASKWUQVBOIEU-UHFFFAOYSA-L
XLogP7.92
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.30
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
dimethyl 6,7-dioxododecanedioate
CID 71343651
4-methoxy-4-oxobutanoate
CID 6930703
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
tridecanedioate
CID 6994474
methyl 20-bromoicosanoate
CID 155895697
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(18-methoxy-18-oxooctadecanoate)?
The IUPAC name of barium(2+);bis(18-methoxy-18-oxooctadecanoate) (CID 176892597) is barium(2+);bis(18-methoxy-18-oxooctadecanoate).
What is the SMILES notation for barium(2+);bis(18-methoxy-18-oxooctadecanoate)?
The canonical SMILES for barium(2+);bis(18-methoxy-18-oxooctadecanoate) is COC(=O)CCCCCCCCCCCCCCCCC(=O)[O-].COC(=O)CCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(18-methoxy-18-oxooctadecanoate)?
The InChIKey is URASKWUQVBOIEU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H36O4.Ba/c2*1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21;/h2*2-17H2,1H3,(H,20,21);/q;;+2/p-2.
What are the key properties of barium(2+);bis(18-methoxy-18-oxooctadecanoate)?
barium(2+);bis(18-methoxy-18-oxooctadecanoate) has a molecular weight of 792.30 g/mol, XLogP of 7.92, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(18-methoxy-18-oxooctadecanoate) is sourced from PubChem (CID 176892597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).