calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride

C17H28CaO2 — CID 174681315

IUPACcalcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
SMILESCC(C)CCc1ccc(C(=O)O)c(CCC(C)C)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C17H26O2.Ca.2H/c1-12(2)5-7-14-8-10-16(17(18)19)15(11-14)9-6-13(3)4;;;/h8,10-13H,5-7,9H2,1-4H3,(H,18,19);;;/q;+2;2*-1
InChIKeyLVRUVASGGOGTTC-UHFFFAOYSA-N
MW304.49 g/mol
LogP4.41
Rot. Bonds7

About calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride

calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride (PubChem CID 174681315) has the molecular formula C17H28CaO2 and a molecular weight of 304.49 g/mol. Its IUPAC name is calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride.

Molecular Properties

Compound Namecalcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
PubChem CID174681315
Molecular FormulaC17H28CaO2
Molecular Weight304.49 g/mol
Exact Mass304.17
IUPAC Namecalcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
SMILESCC(C)CCc1ccc(C(=O)O)c(CCC(C)C)c1.[Ca+2].[H-].[H-]
InChIInChI=1S/C17H26O2.Ca.2H/c1-12(2)5-7-14-8-10-16(17(18)19)15(11-14)9-6-13(3)4;;;/h8,10-13H,5-7,9H2,1-4H3,(H,18,19);;;/q;+2;2*-1
InChIKeyLVRUVASGGOGTTC-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(diethylamino)-2-(3-methylbutyl)benzoic acid
CID 18401314
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
2-(5-methylhexyl)benzoic acid
CID 122392323
6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
CID 67125228
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
2-(6-methylheptyl)benzoic acid
CID 23133407
2-[2-(3-methylphenyl)ethyl]-4-propylbenzoic acid
CID 70281448
2,5-dipropylbenzoic acid
CID 139904729
5-(3-methylbutyl)-4-oxopyran-2-carboxylic acid
CID 59364499
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 67897889

Frequently Asked Questions

What is the IUPAC name of calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride?
The IUPAC name of calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride (CID 174681315) is calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride.
What is the SMILES notation for calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride?
The canonical SMILES for calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride is CC(C)CCc1ccc(C(=O)O)c(CCC(C)C)c1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride?
The InChIKey is LVRUVASGGOGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.Ca.2H/c1-12(2)5-7-14-8-10-16(17(18)19)15(11-14)9-6-13(3)4;;;/h8,10-13H,5-7,9H2,1-4H3,(H,18,19);;;/q;+2;2*-1.
What are the key properties of calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride?
calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride has a molecular weight of 304.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride is sourced from PubChem (CID 174681315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).