barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride

C21H42BaO4 — CID 174968898

IUPACbarium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(CCCCCC)(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C21H40O4.Ba.2H/c1-3-5-7-9-10-11-12-13-14-16-18-21(19(22)23,20(24)25)17-15-8-6-4-2;;;/h3-18H2,1-2H3,(H,22,23)(H,24,25);;;/q;+2;2*-1
InChIKeyRTCFTPQDXXGHHJ-UHFFFAOYSA-N
MW495.89 g/mol
LogP6.27
Rot. Bonds18

About barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride

barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride (PubChem CID 174968898) has the molecular formula C21H42BaO4 and a molecular weight of 495.89 g/mol. Its IUPAC name is barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
PubChem CID174968898
Molecular FormulaC21H42BaO4
Molecular Weight495.89 g/mol
Exact Mass496.21
IUPAC Namebarium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(CCCCCC)(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C21H40O4.Ba.2H/c1-3-5-7-9-10-11-12-13-14-16-18-21(19(22)23,20(24)25)17-15-8-6-4-2;;;/h3-18H2,1-2H3,(H,22,23)(H,24,25);;;/q;+2;2*-1
InChIKeyRTCFTPQDXXGHHJ-UHFFFAOYSA-N
XLogP6.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
tridecane-1,3,3-tricarboxylic acid
CID 154094669
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
CID 167695436
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride?
The IUPAC name of barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride (CID 174968898) is barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride.
What is the SMILES notation for barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride?
The canonical SMILES for barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride is CCCCCCCCCCCCC(CCCCCC)(C(=O)O)C(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride?
The InChIKey is RTCFTPQDXXGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.Ba.2H/c1-3-5-7-9-10-11-12-13-14-16-18-21(19(22)23,20(24)25)17-15-8-6-4-2;;;/h3-18H2,1-2H3,(H,22,23)(H,24,25);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride?
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride has a molecular weight of 495.89 g/mol, XLogP of 6.27, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride is sourced from PubChem (CID 174968898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).