potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride

C21H34KNaO4 — CID 174968534

IUPACpotassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[H-].[H-].[K+].[Na+]
InChIInChI=1S/C21H32O4.K.Na.2H/c1-2-3-4-5-6-7-8-9-10-14-17-21(19(22)23,20(24)25)18-15-12-11-13-16-18;;;;/h11-13,15-16H,2-10,14,17H2,1H3,(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
InChIKeyBXYKQUCSDZAZLO-UHFFFAOYSA-N
MW412.59 g/mol
LogP-0.36
Rot. Bonds14

About potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride

potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride (PubChem CID 174968534) has the molecular formula C21H34KNaO4 and a molecular weight of 412.59 g/mol. Its IUPAC name is potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride.

Molecular Properties

Compound Namepotassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
PubChem CID174968534
Molecular FormulaC21H34KNaO4
Molecular Weight412.59 g/mol
Exact Mass412.20
IUPAC Namepotassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[H-].[H-].[K+].[Na+]
InChIInChI=1S/C21H32O4.K.Na.2H/c1-2-3-4-5-6-7-8-9-10-14-17-21(19(22)23,20(24)25)18-15-12-11-13-16-18;;;;/h11-13,15-16H,2-10,14,17H2,1H3,(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
InChIKeyBXYKQUCSDZAZLO-UHFFFAOYSA-N
XLogP-0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 5-0.36
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;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
2-nonyl-2-phenylpropanedioic acid
CID 70554602
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
2-methyl-2-phenyldecanoic acid
CID 154177551
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
2-methyl-2-phenylnonadecanoic acid
CID 140988291
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride?
The IUPAC name of potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride (CID 174968534) is potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride.
What is the SMILES notation for potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride?
The canonical SMILES for potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride is CCCCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[H-].[H-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride?
The InChIKey is BXYKQUCSDZAZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4.K.Na.2H/c1-2-3-4-5-6-7-8-9-10-14-17-21(19(22)23,20(24)25)18-15-12-11-13-16-18;;;;/h11-13,15-16H,2-10,14,17H2,1H3,(H,22,23)(H,24,25);;;;/q;2*+1;2*-1.
What are the key properties of potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride?
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride has a molecular weight of 412.59 g/mol, XLogP of -0.36, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride is sourced from PubChem (CID 174968534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).