barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate

C18H22BaO4 — CID 101316028

IUPACbarium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
SMILESCCCCCCCCc1cccc(/C(=C/C(=O)[O-])C(=O)[O-])c1.[Ba+2]
InChIInChI=1S/C18H24O4.Ba/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)16(18(21)22)13-17(19)20;/h8,10-13H,2-7,9H2,1H3,(H,19,20)(H,21,22);/q;+2/p-2/b16-13-;
InChIKeyLHWAXGSUXKQDIN-UNVLYCKESA-L
MW439.70 g/mol
LogP1.09
Rot. Bonds10

About barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate

barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate (PubChem CID 101316028) has the molecular formula C18H22BaO4 and a molecular weight of 439.70 g/mol. Its IUPAC name is barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate.

Molecular Properties

Compound Namebarium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
PubChem CID101316028
Molecular FormulaC18H22BaO4
Molecular Weight439.70 g/mol
Exact Mass440.06
IUPAC Namebarium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
SMILESCCCCCCCCc1cccc(/C(=C/C(=O)[O-])C(=O)[O-])c1.[Ba+2]
InChIInChI=1S/C18H24O4.Ba/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)16(18(21)22)13-17(19)20;/h8,10-13H,2-7,9H2,1H3,(H,19,20)(H,21,22);/q;+2/p-2/b16-13-;
InChIKeyLHWAXGSUXKQDIN-UNVLYCKESA-L
XLogP1.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.70
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

calcium (Z)-2-(3-butylphenyl)but-2-enedioate
CID 101315991
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
lithium 3-butylbenzoate
CID 101299949
3-octadec-7-enylbenzoic acid
CID 142668812
acetyl 3-octylbenzoate
CID 57291540
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
1,3-di(tetradecyl)benzene
CID 91053224
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
CID 101317929
CID 101317929

Frequently Asked Questions

What is the IUPAC name of barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate?
The IUPAC name of barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate (CID 101316028) is barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate.
What is the SMILES notation for barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate?
The canonical SMILES for barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate is CCCCCCCCc1cccc(/C(=C/C(=O)[O-])C(=O)[O-])c1.[Ba+2].
What is the InChIKey of barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate?
The InChIKey is LHWAXGSUXKQDIN-UNVLYCKESA-L. The full InChI is InChI=1S/C18H24O4.Ba/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)16(18(21)22)13-17(19)20;/h8,10-13H,2-7,9H2,1H3,(H,19,20)(H,21,22);/q;+2/p-2/b16-13-;.
What are the key properties of barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate?
barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate has a molecular weight of 439.70 g/mol, XLogP of 1.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate is sourced from PubChem (CID 101316028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).