calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol

C42H78CaO3 — CID 174935211

IUPACcalcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCc1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H42O.C18H34O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h19-22,25H,2-18H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20);;;/q;;+2;2*-1/b;10-9-;;;
InChIKeyFJPIOYXACBHHIU-JPABNRIASA-N
MW671.16 g/mol
LogP14.15
Rot. Bonds32

About calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol

calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol (PubChem CID 174935211) has the molecular formula C42H78CaO3 and a molecular weight of 671.16 g/mol. Its IUPAC name is calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol.

Molecular Properties

Compound Namecalcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol
PubChem CID174935211
Molecular FormulaC42H78CaO3
Molecular Weight671.16 g/mol
Exact Mass670.56
IUPAC Namecalcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCc1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H42O.C18H34O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h19-22,25H,2-18H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20);;;/q;;+2;2*-1/b;10-9-;;;
InChIKeyFJPIOYXACBHHIU-JPABNRIASA-N
XLogP14.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.16
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol 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

calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
sodium;hexadec-9-enoic acid;hydride
CID 172998914
sodium;hydride;(Z)-octadec-9-enoic acid
CID 172995005
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
magnesium;hydride;octadec-9-enoic acid
CID 172995606
potassium;hydride;(Z)-tetracos-15-enoic acid
CID 174974374

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol?
The IUPAC name of calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol (CID 174935211) is calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol.
What is the SMILES notation for calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol?
The canonical SMILES for calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCc1ccc(O)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol?
The InChIKey is FJPIOYXACBHHIU-JPABNRIASA-N. The full InChI is InChI=1S/C24H42O.C18H34O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h19-22,25H,2-18H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20);;;/q;;+2;2*-1/b;10-9-;;;.
What are the key properties of calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol?
calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol has a molecular weight of 671.16 g/mol, XLogP of 14.15, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol is sourced from PubChem (CID 174935211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).