calcium;hydride;octanal

C8H18CaO — CID 173446851

IUPACcalcium;hydride;octanal
SMILESCCCCCCCC=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H16O.Ca.2H/c1-2-3-4-5-6-7-8-9;;;/h8H,2-7H2,1H3;;;/q;+2;2*-1
InChIKeyJJEBPOHJXOXFQI-UHFFFAOYSA-N
MW170.31 g/mol
LogP2.39
Rot. Bonds6

About calcium;hydride;octanal

calcium;hydride;octanal (PubChem CID 173446851) has the molecular formula C8H18CaO and a molecular weight of 170.31 g/mol. Its IUPAC name is calcium;hydride;octanal.

Molecular Properties

Compound Namecalcium;hydride;octanal
PubChem CID173446851
Molecular FormulaC8H18CaO
Molecular Weight170.31 g/mol
Exact Mass170.10
IUPAC Namecalcium;hydride;octanal
SMILESCCCCCCCC=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H16O.Ca.2H/c1-2-3-4-5-6-7-8-9;;;/h8H,2-7H2,1H3;;;/q;+2;2*-1
InChIKeyJJEBPOHJXOXFQI-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze calcium;hydride;octanal 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

decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
undecanal;hydrate
CID 154984235
decanal;dihydrochloride
CID 87616227
ruthenium;tridecanal
CID 175429355
acetaldehyde;dodecanal
CID 163903587
hexanal;titanium
CID 87066655
hexanal;trihydrochloride
CID 175325753
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-tetradec-7-enal
CID 5283367

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;octanal?
The IUPAC name of calcium;hydride;octanal (CID 173446851) is calcium;hydride;octanal.
What is the SMILES notation for calcium;hydride;octanal?
The canonical SMILES for calcium;hydride;octanal is CCCCCCCC=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;octanal?
The InChIKey is JJEBPOHJXOXFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.Ca.2H/c1-2-3-4-5-6-7-8-9;;;/h8H,2-7H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;octanal?
calcium;hydride;octanal has a molecular weight of 170.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;octanal is sourced from PubChem (CID 173446851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).