barium(2+);bis(3-octylphenolate)

C28H42BaO2 — CID 101292599

IUPACbarium(2+);bis(3-octylphenolate)
SMILESCCCCCCCCc1cccc([O-])c1.CCCCCCCCc1cccc([O-])c1.[Ba+2]
InChIInChI=1S/2C14H22O.Ba/c2*1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13;/h2*8,10-12,15H,2-7,9H2,1H3;/q;;+2/p-2
InChIKeyKMYNTAABCBTXIN-UHFFFAOYSA-L
MW547.97 g/mol
LogP6.95
Rot. Bonds14

About barium(2+);bis(3-octylphenolate)

barium(2+);bis(3-octylphenolate) (PubChem CID 101292599) has the molecular formula C28H42BaO2 and a molecular weight of 547.97 g/mol. Its IUPAC name is barium(2+);bis(3-octylphenolate).

Molecular Properties

Compound Namebarium(2+);bis(3-octylphenolate)
PubChem CID101292599
Molecular FormulaC28H42BaO2
Molecular Weight547.97 g/mol
Exact Mass548.22
IUPAC Namebarium(2+);bis(3-octylphenolate)
SMILESCCCCCCCCc1cccc([O-])c1.CCCCCCCCc1cccc([O-])c1.[Ba+2]
InChIInChI=1S/2C14H22O.Ba/c2*1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13;/h2*8,10-12,15H,2-7,9H2,1H3;/q;;+2/p-2
InChIKeyKMYNTAABCBTXIN-UHFFFAOYSA-L
XLogP6.95
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cadmium(2+);bis(3-hexylphenolate)
CID 101292510
1,3-di(tetradecyl)benzene
CID 91053224
barium(2+);bis(4-undecylphenolate)
CID 101292617
1-iodo-3-octylbenzene
CID 134966058
3-hentriacontylphenol
CID 101292722
3-docosylaniline
CID 139654071
3-octacosylphenol
CID 101292719
1-chloro-3-octylbenzene
CID 11458768
trimethyl-[(3-octadecylphenyl)methyl]azanium hydroxide
CID 88722679
1-benzyl-3-pentadecylbenzene
CID 173121378
3-octylbenzoate
CID 140615261
octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3-octylphenolate)?
The IUPAC name of barium(2+);bis(3-octylphenolate) (CID 101292599) is barium(2+);bis(3-octylphenolate).
What is the SMILES notation for barium(2+);bis(3-octylphenolate)?
The canonical SMILES for barium(2+);bis(3-octylphenolate) is CCCCCCCCc1cccc([O-])c1.CCCCCCCCc1cccc([O-])c1.[Ba+2].
What is the InChIKey of barium(2+);bis(3-octylphenolate)?
The InChIKey is KMYNTAABCBTXIN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H22O.Ba/c2*1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13;/h2*8,10-12,15H,2-7,9H2,1H3;/q;;+2/p-2.
What are the key properties of barium(2+);bis(3-octylphenolate)?
barium(2+);bis(3-octylphenolate) has a molecular weight of 547.97 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3-octylphenolate) is sourced from PubChem (CID 101292599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).