barium(2+);bis(2-methoxycarbonylicosanoate)

C44H82BaO8 — CID 88733904

IUPACbarium(2+);bis(2-methoxycarbonylicosanoate)
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)OC.CCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)OC.[Ba+2]
InChIInChI=1S/2C22H42O4.Ba/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(25)26-2;/h2*20H,3-19H2,1-2H3,(H,23,24);/q;;+2/p-2
InChIKeyQPNSLOMUFKJQMI-UHFFFAOYSA-L
MW876.46 g/mol
LogP9.97
Rot. Bonds38

About barium(2+);bis(2-methoxycarbonylicosanoate)

barium(2+);bis(2-methoxycarbonylicosanoate) (PubChem CID 88733904) has the molecular formula C44H82BaO8 and a molecular weight of 876.46 g/mol. Its IUPAC name is barium(2+);bis(2-methoxycarbonylicosanoate).

Molecular Properties

Compound Namebarium(2+);bis(2-methoxycarbonylicosanoate)
PubChem CID88733904
Molecular FormulaC44H82BaO8
Molecular Weight876.46 g/mol
Exact Mass876.51
IUPAC Namebarium(2+);bis(2-methoxycarbonylicosanoate)
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)OC.CCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)OC.[Ba+2]
InChIInChI=1S/2C22H42O4.Ba/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(25)26-2;/h2*20H,3-19H2,1-2H3,(H,23,24);/q;;+2/p-2
InChIKeyQPNSLOMUFKJQMI-UHFFFAOYSA-L
XLogP9.97
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.46
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-acetyloctadecanoate
CID 88766742
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
diazanium;2-hexadecylpropanedioate
CID 156776490
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
potassium;sodium;2-octylpropanedioate
CID 139411906
lithium;potassium;2-decylpropanedioate
CID 139411999
lithium;potassium;2-octylpropanedioate
CID 139411809
dilithium;2-pentylpropanedioate
CID 139411543
aluminum tris(2-acetyltetradecanoate)
CID 22342279

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-methoxycarbonylicosanoate)?
The IUPAC name of barium(2+);bis(2-methoxycarbonylicosanoate) (CID 88733904) is barium(2+);bis(2-methoxycarbonylicosanoate).
What is the SMILES notation for barium(2+);bis(2-methoxycarbonylicosanoate)?
The canonical SMILES for barium(2+);bis(2-methoxycarbonylicosanoate) is CCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)OC.CCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)OC.[Ba+2].
What is the InChIKey of barium(2+);bis(2-methoxycarbonylicosanoate)?
The InChIKey is QPNSLOMUFKJQMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H42O4.Ba/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(25)26-2;/h2*20H,3-19H2,1-2H3,(H,23,24);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-methoxycarbonylicosanoate)?
barium(2+);bis(2-methoxycarbonylicosanoate) has a molecular weight of 876.46 g/mol, XLogP of 9.97, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-methoxycarbonylicosanoate) is sourced from PubChem (CID 88733904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).