calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol

C31H50CaO4 — CID 174944972

IUPACcalcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)cc1.O=C(O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H42O.C7H6O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23;8-6-4-2-1-3-5(6)7(9)10;;;/h19-22,25H,2-18H2,1H3;1-4,8H,(H,9,10);;;/q;;+2;2*-1
InChIKeyTVXMNQNPCQSLRI-UHFFFAOYSA-N
MW526.82 g/mol
LogP9.13
Rot. Bonds18

About calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol

calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol (PubChem CID 174944972) has the molecular formula C31H50CaO4 and a molecular weight of 526.82 g/mol. Its IUPAC name is calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
PubChem CID174944972
Molecular FormulaC31H50CaO4
Molecular Weight526.82 g/mol
Exact Mass526.33
IUPAC Namecalcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)cc1.O=C(O)c1ccccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H42O.C7H6O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23;8-6-4-2-1-3-5(6)7(9)10;;;/h19-22,25H,2-18H2,1H3;1-4,8H,(H,9,10);;;/q;;+2;2*-1
InChIKeyTVXMNQNPCQSLRI-UHFFFAOYSA-N
XLogP9.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173256756
calcium;hydride;4-tetradecylphenol
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calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
barium(2+);hydride;4-nonylphenol
CID 173156845
2-(4-octylphenyl)benzoic acid
CID 23035037
dodecylbenzene;phenol
CID 159734519
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol?
The IUPAC name of calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol (CID 174944972) is calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol.
What is the SMILES notation for calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol?
The canonical SMILES for calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol is CCCCCCCCCCCCCCCCCCc1ccc(O)cc1.O=C(O)c1ccccc1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol?
The InChIKey is TVXMNQNPCQSLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O.C7H6O3.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23;8-6-4-2-1-3-5(6)7(9)10;;;/h19-22,25H,2-18H2,1H3;1-4,8H,(H,9,10);;;/q;;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol?
calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol has a molecular weight of 526.82 g/mol, XLogP of 9.13, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol is sourced from PubChem (CID 174944972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).