calcium;hydride;tetradecyl 2-hydroxybenzoate

C21H36CaO3 — CID 174852965

IUPACcalcium;hydride;tetradecyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H34O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-21(23)19-16-13-14-17-20(19)22;;;/h13-14,16-17,22H,2-12,15,18H2,1H3;;;/q;+2;2*-1
InChIKeyDPJRNSHMELFNRL-UHFFFAOYSA-N
MW376.59 g/mol
LogP6.09
Rot. Bonds14

About calcium;hydride;tetradecyl 2-hydroxybenzoate

calcium;hydride;tetradecyl 2-hydroxybenzoate (PubChem CID 174852965) has the molecular formula C21H36CaO3 and a molecular weight of 376.59 g/mol. Its IUPAC name is calcium;hydride;tetradecyl 2-hydroxybenzoate.

Molecular Properties

Compound Namecalcium;hydride;tetradecyl 2-hydroxybenzoate
PubChem CID174852965
Molecular FormulaC21H36CaO3
Molecular Weight376.59 g/mol
Exact Mass376.23
IUPAC Namecalcium;hydride;tetradecyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H34O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-21(23)19-16-13-14-17-20(19)22;;;/h13-14,16-17,22H,2-12,15,18H2,1H3;;;/q;+2;2*-1
InChIKeyDPJRNSHMELFNRL-UHFFFAOYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze calcium;hydride;tetradecyl 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;tetradecyl 2-hydroxybenzoate?
The IUPAC name of calcium;hydride;tetradecyl 2-hydroxybenzoate (CID 174852965) is calcium;hydride;tetradecyl 2-hydroxybenzoate.
What is the SMILES notation for calcium;hydride;tetradecyl 2-hydroxybenzoate?
The canonical SMILES for calcium;hydride;tetradecyl 2-hydroxybenzoate is CCCCCCCCCCCCCCOC(=O)c1ccccc1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;tetradecyl 2-hydroxybenzoate?
The InChIKey is DPJRNSHMELFNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-21(23)19-16-13-14-17-20(19)22;;;/h13-14,16-17,22H,2-12,15,18H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;tetradecyl 2-hydroxybenzoate?
calcium;hydride;tetradecyl 2-hydroxybenzoate has a molecular weight of 376.59 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;tetradecyl 2-hydroxybenzoate is sourced from PubChem (CID 174852965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).