calcium;hydride;2-octyl-2-phenylpropanedioic acid

C17H26CaO4 — CID 174969095

IUPACcalcium;hydride;2-octyl-2-phenylpropanedioic acid
SMILESCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C17H24O4.Ca.2H/c1-2-3-4-5-6-10-13-17(15(18)19,16(20)21)14-11-8-7-9-12-14;;;/h7-9,11-12H,2-6,10,13H2,1H3,(H,18,19)(H,20,21);;;/q;+2;2*-1
InChIKeyYEXPSVSQBWJWGO-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.69
Rot. Bonds10

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

calcium;hydride;2-octyl-2-phenylpropanedioic acid (PubChem CID 174969095) has the molecular formula C17H26CaO4 and a molecular weight of 334.47 g/mol. Its IUPAC name is calcium;hydride;2-octyl-2-phenylpropanedioic acid.

Molecular Properties

Compound Namecalcium;hydride;2-octyl-2-phenylpropanedioic acid
PubChem CID174969095
Molecular FormulaC17H26CaO4
Molecular Weight334.47 g/mol
Exact Mass334.15
IUPAC Namecalcium;hydride;2-octyl-2-phenylpropanedioic acid
SMILESCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C17H24O4.Ca.2H/c1-2-3-4-5-6-10-13-17(15(18)19,16(20)21)14-11-8-7-9-12-14;;;/h7-9,11-12H,2-6,10,13H2,1H3,(H,18,19)(H,20,21);;;/q;+2;2*-1
InChIKeyYEXPSVSQBWJWGO-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.69
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-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
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;hydride;2-octyl-2-phenylpropanedioic acid?
The IUPAC name of calcium;hydride;2-octyl-2-phenylpropanedioic acid (CID 174969095) is calcium;hydride;2-octyl-2-phenylpropanedioic acid.
What is the SMILES notation for calcium;hydride;2-octyl-2-phenylpropanedioic acid?
The canonical SMILES for calcium;hydride;2-octyl-2-phenylpropanedioic acid is CCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-octyl-2-phenylpropanedioic acid?
The InChIKey is YEXPSVSQBWJWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.Ca.2H/c1-2-3-4-5-6-10-13-17(15(18)19,16(20)21)14-11-8-7-9-12-14;;;/h7-9,11-12H,2-6,10,13H2,1H3,(H,18,19)(H,20,21);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-octyl-2-phenylpropanedioic acid?
calcium;hydride;2-octyl-2-phenylpropanedioic acid has a molecular weight of 334.47 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-octyl-2-phenylpropanedioic acid is sourced from PubChem (CID 174969095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).