barium(2+);2-butoxycarbonylbenzoate;octadecanoate

C30H48BaO6 — CID 161405837

IUPACbarium(2+);2-butoxycarbonylbenzoate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCOC(=O)c1ccccc1C(=O)[O-].[Ba+2]
InChIInChI=1S/C18H36O2.C12H14O4.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;/h2-17H2,1H3,(H,19,20);4-7H,2-3,8H2,1H3,(H,13,14);/q;;+2/p-2
InChIKeyVUVBNVSOPHSQRV-UHFFFAOYSA-L
MW642.04 g/mol
LogP5.62
Rot. Bonds21

About barium(2+);2-butoxycarbonylbenzoate;octadecanoate

barium(2+);2-butoxycarbonylbenzoate;octadecanoate (PubChem CID 161405837) has the molecular formula C30H48BaO6 and a molecular weight of 642.04 g/mol. Its IUPAC name is barium(2+);2-butoxycarbonylbenzoate;octadecanoate.

Molecular Properties

Compound Namebarium(2+);2-butoxycarbonylbenzoate;octadecanoate
PubChem CID161405837
Molecular FormulaC30H48BaO6
Molecular Weight642.04 g/mol
Exact Mass642.25
IUPAC Namebarium(2+);2-butoxycarbonylbenzoate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCOC(=O)c1ccccc1C(=O)[O-].[Ba+2]
InChIInChI=1S/C18H36O2.C12H14O4.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;/h2-17H2,1H3,(H,19,20);4-7H,2-3,8H2,1H3,(H,13,14);/q;;+2/p-2
InChIKeyVUVBNVSOPHSQRV-UHFFFAOYSA-L
XLogP5.62
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.04
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze barium(2+);2-butoxycarbonylbenzoate;octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
CID 101317872
CID 101317872
CID 101317865
CID 101317865
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-butoxycarbonylbenzoate;octadecanoate?
The IUPAC name of barium(2+);2-butoxycarbonylbenzoate;octadecanoate (CID 161405837) is barium(2+);2-butoxycarbonylbenzoate;octadecanoate.
What is the SMILES notation for barium(2+);2-butoxycarbonylbenzoate;octadecanoate?
The canonical SMILES for barium(2+);2-butoxycarbonylbenzoate;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCOC(=O)c1ccccc1C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);2-butoxycarbonylbenzoate;octadecanoate?
The InChIKey is VUVBNVSOPHSQRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.C12H14O4.Ba/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;/h2-17H2,1H3,(H,19,20);4-7H,2-3,8H2,1H3,(H,13,14);/q;;+2/p-2.
What are the key properties of barium(2+);2-butoxycarbonylbenzoate;octadecanoate?
barium(2+);2-butoxycarbonylbenzoate;octadecanoate has a molecular weight of 642.04 g/mol, XLogP of 5.62, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-butoxycarbonylbenzoate;octadecanoate is sourced from PubChem (CID 161405837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).