calcium;hydride;2-methyl-2-phenylhexanoic acid

C13H20CaO2 — CID 175225013

IUPACcalcium;hydride;2-methyl-2-phenylhexanoic acid
SMILESCCCCC(C)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H18O2.Ca.2H/c1-3-4-10-13(2,12(14)15)11-8-6-5-7-9-11;;;/h5-9H,3-4,10H2,1-2H3,(H,14,15);;;/q;+2;2*-1
InChIKeyIKEZCNSRNDQUTL-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.06
Rot. Bonds5

About calcium;hydride;2-methyl-2-phenylhexanoic acid

calcium;hydride;2-methyl-2-phenylhexanoic acid (PubChem CID 175225013) has the molecular formula C13H20CaO2 and a molecular weight of 248.38 g/mol. Its IUPAC name is calcium;hydride;2-methyl-2-phenylhexanoic acid.

Molecular Properties

Compound Namecalcium;hydride;2-methyl-2-phenylhexanoic acid
PubChem CID175225013
Molecular FormulaC13H20CaO2
Molecular Weight248.38 g/mol
Exact Mass248.11
IUPAC Namecalcium;hydride;2-methyl-2-phenylhexanoic acid
SMILESCCCCC(C)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H18O2.Ca.2H/c1-3-4-10-13(2,12(14)15)11-8-6-5-7-9-11;;;/h5-9H,3-4,10H2,1-2H3,(H,14,15);;;/q;+2;2*-1
InChIKeyIKEZCNSRNDQUTL-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
2,2,3,3-tetraphenylheptanoic acid
CID 151752478
(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
CID 137383362
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
3-butyl-3-phenylheptan-2-one
CID 11776692
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
2,2-diphenylhexanamide;hydrochloride
CID 142429226
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-methyl-2-phenylhexanoic acid?
The IUPAC name of calcium;hydride;2-methyl-2-phenylhexanoic acid (CID 175225013) is calcium;hydride;2-methyl-2-phenylhexanoic acid.
What is the SMILES notation for calcium;hydride;2-methyl-2-phenylhexanoic acid?
The canonical SMILES for calcium;hydride;2-methyl-2-phenylhexanoic acid is CCCCC(C)(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-methyl-2-phenylhexanoic acid?
The InChIKey is IKEZCNSRNDQUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.Ca.2H/c1-3-4-10-13(2,12(14)15)11-8-6-5-7-9-11;;;/h5-9H,3-4,10H2,1-2H3,(H,14,15);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-methyl-2-phenylhexanoic acid?
calcium;hydride;2-methyl-2-phenylhexanoic acid has a molecular weight of 248.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-methyl-2-phenylhexanoic acid is sourced from PubChem (CID 175225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).