calcium;2-hexyl-2-phenylpropanedioic acid;hydride

C15H22CaO4 — CID 174967829

IUPACcalcium;2-hexyl-2-phenylpropanedioic acid;hydride
SMILESCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H20O4.Ca.2H/c1-2-3-4-8-11-15(13(16)17,14(18)19)12-9-6-5-7-10-12;;;/h5-7,9-10H,2-4,8,11H2,1H3,(H,16,17)(H,18,19);;;/q;+2;2*-1
InChIKeySTRQCTUUGWKHII-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.91
Rot. Bonds8

About calcium;2-hexyl-2-phenylpropanedioic acid;hydride

calcium;2-hexyl-2-phenylpropanedioic acid;hydride (PubChem CID 174967829) has the molecular formula C15H22CaO4 and a molecular weight of 306.41 g/mol. Its IUPAC name is calcium;2-hexyl-2-phenylpropanedioic acid;hydride.

Molecular Properties

Compound Namecalcium;2-hexyl-2-phenylpropanedioic acid;hydride
PubChem CID174967829
Molecular FormulaC15H22CaO4
Molecular Weight306.41 g/mol
Exact Mass306.11
IUPAC Namecalcium;2-hexyl-2-phenylpropanedioic acid;hydride
SMILESCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H20O4.Ca.2H/c1-2-3-4-8-11-15(13(16)17,14(18)19)12-9-6-5-7-10-12;;;/h5-7,9-10H,2-4,8,11H2,1H3,(H,16,17)(H,18,19);;;/q;+2;2*-1
InChIKeySTRQCTUUGWKHII-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.91
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
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
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
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
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834

Frequently Asked Questions

What is the IUPAC name of calcium;2-hexyl-2-phenylpropanedioic acid;hydride?
The IUPAC name of calcium;2-hexyl-2-phenylpropanedioic acid;hydride (CID 174967829) is calcium;2-hexyl-2-phenylpropanedioic acid;hydride.
What is the SMILES notation for calcium;2-hexyl-2-phenylpropanedioic acid;hydride?
The canonical SMILES for calcium;2-hexyl-2-phenylpropanedioic acid;hydride is CCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-hexyl-2-phenylpropanedioic acid;hydride?
The InChIKey is STRQCTUUGWKHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.Ca.2H/c1-2-3-4-8-11-15(13(16)17,14(18)19)12-9-6-5-7-10-12;;;/h5-7,9-10H,2-4,8,11H2,1H3,(H,16,17)(H,18,19);;;/q;+2;2*-1.
What are the key properties of calcium;2-hexyl-2-phenylpropanedioic acid;hydride?
calcium;2-hexyl-2-phenylpropanedioic acid;hydride has a molecular weight of 306.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hexyl-2-phenylpropanedioic acid;hydride is sourced from PubChem (CID 174967829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).