barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)

C50H82BaO8 — CID 101300486

IUPACbarium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)
SMILESCCC(CCCCCCCCCCCCC(O)CC(=O)[O-])OCc1ccccc1.CCC(CCCCCCCCCCCCC(O)CC(=O)[O-])OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C25H42O4.Ba/c2*1-2-24(29-21-22-16-12-11-13-17-22)19-15-10-8-6-4-3-5-7-9-14-18-23(26)20-25(27)28;/h2*11-13,16-17,23-24,26H,2-10,14-15,18-21H2,1H3,(H,27,28);/q;;+2/p-2
InChIKeyJIHKAEIOKRCVCE-UHFFFAOYSA-L
MW948.53 g/mol
LogP9.95
Rot. Bonds38

About barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)

barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate) (PubChem CID 101300486) has the molecular formula C50H82BaO8 and a molecular weight of 948.53 g/mol. Its IUPAC name is barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)
PubChem CID101300486
Molecular FormulaC50H82BaO8
Molecular Weight948.53 g/mol
Exact Mass948.51
IUPAC Namebarium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)
SMILESCCC(CCCCCCCCCCCCC(O)CC(=O)[O-])OCc1ccccc1.CCC(CCCCCCCCCCCCC(O)CC(=O)[O-])OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C25H42O4.Ba/c2*1-2-24(29-21-22-16-12-11-13-17-22)19-15-10-8-6-4-3-5-7-9-14-18-23(26)20-25(27)28;/h2*11-13,16-17,23-24,26H,2-10,14-15,18-21H2,1H3,(H,27,28);/q;;+2/p-2
InChIKeyJIHKAEIOKRCVCE-UHFFFAOYSA-L
XLogP9.95
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.53
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282
barium(2+);bis(7-hydroxy-3-phenylmethoxyoctadecanoate)
CID 101300052
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
barium(2+);bis(5-hydroxy-14-phenylmethoxyoctadecanoate)
CID 101300422
barium(2+);bis(15-hydroxy-7-phenylmethoxyoctadecanoate)
CID 101300204
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088
barium(2+);bis(4-hydroxy-12-phenylmethoxyoctadecanoate)
CID 101300352
barium(2+);bis(8-hydroxy-15-phenylmethoxyoctadecanoate)
CID 101300462
barium(2+);bis(14-hydroxy-9-phenylmethoxyoctadecanoate)
CID 101300270
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
barium(2+);bis(10-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300160
bis(13-acetyloxy-16-phenylmethoxyoctadecanoate);barium(2+)
CID 101301118

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)?
The IUPAC name of barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate) (CID 101300486) is barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate).
What is the SMILES notation for barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)?
The canonical SMILES for barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate) is CCC(CCCCCCCCCCCCC(O)CC(=O)[O-])OCc1ccccc1.CCC(CCCCCCCCCCCCC(O)CC(=O)[O-])OCc1ccccc1.[Ba+2].
What is the InChIKey of barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)?
The InChIKey is JIHKAEIOKRCVCE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H42O4.Ba/c2*1-2-24(29-21-22-16-12-11-13-17-22)19-15-10-8-6-4-3-5-7-9-14-18-23(26)20-25(27)28;/h2*11-13,16-17,23-24,26H,2-10,14-15,18-21H2,1H3,(H,27,28);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)?
barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate) has a molecular weight of 948.53 g/mol, XLogP of 9.95, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate) is sourced from PubChem (CID 101300486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).