calcium;hydride;4-tetradecylphenol

C20H36CaO — CID 174582359

IUPACcalcium;hydride;4-tetradecylphenol
SMILESCCCCCCCCCCCCCCc1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H34O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(21)18-16-19;;;/h15-18,21H,2-14H2,1H3;;;/q;+2;2*-1
InChIKeyQANXCPAUVITYFO-UHFFFAOYSA-N
MW332.58 g/mol
LogP6.48
Rot. Bonds13

About calcium;hydride;4-tetradecylphenol

calcium;hydride;4-tetradecylphenol (PubChem CID 174582359) has the molecular formula C20H36CaO and a molecular weight of 332.58 g/mol. Its IUPAC name is calcium;hydride;4-tetradecylphenol.

Molecular Properties

Compound Namecalcium;hydride;4-tetradecylphenol
PubChem CID174582359
Molecular FormulaC20H36CaO
Molecular Weight332.58 g/mol
Exact Mass332.24
IUPAC Namecalcium;hydride;4-tetradecylphenol
SMILESCCCCCCCCCCCCCCc1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C20H34O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(21)18-16-19;;;/h15-18,21H,2-14H2,1H3;;;/q;+2;2*-1
InChIKeyQANXCPAUVITYFO-UHFFFAOYSA-N
XLogP6.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;4-octylphenol
CID 173256756
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
barium(2+);hydride;4-nonylphenol
CID 173156845
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
lithium;4-butylphenol;hydride
CID 174758234
tris(4-nonylphenol);phosphoric acid
CID 71361187
benzene-1,3-diol;4-dodecylphenol
CID 159325714
4-(4-hexylanilino)phenol
CID 101298409

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-tetradecylphenol?
The IUPAC name of calcium;hydride;4-tetradecylphenol (CID 174582359) is calcium;hydride;4-tetradecylphenol.
What is the SMILES notation for calcium;hydride;4-tetradecylphenol?
The canonical SMILES for calcium;hydride;4-tetradecylphenol is CCCCCCCCCCCCCCc1ccc(O)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-tetradecylphenol?
The InChIKey is QANXCPAUVITYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(21)18-16-19;;;/h15-18,21H,2-14H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-tetradecylphenol?
calcium;hydride;4-tetradecylphenol has a molecular weight of 332.58 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-tetradecylphenol is sourced from PubChem (CID 174582359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).