hexanal;titanium

C6H12OTi — CID 87066655

IUPAChexanal;titanium
SMILESCCCCCC=O.[Ti]
InChIInChI=1S/C6H12O.Ti/c1-2-3-4-5-6-7;/h6H,2-5H2,1H3;
InChIKeyVOLGFVYSHICQAJ-UHFFFAOYSA-N
MW148.03 g/mol
LogP1.76
Rot. Bonds4

About hexanal;titanium

hexanal;titanium (PubChem CID 87066655) has the molecular formula C6H12OTi and a molecular weight of 148.03 g/mol. Its IUPAC name is hexanal;titanium.

Molecular Properties

Compound Namehexanal;titanium
PubChem CID87066655
Molecular FormulaC6H12OTi
Molecular Weight148.03 g/mol
Exact Mass148.04
IUPAC Namehexanal;titanium
SMILESCCCCCC=O.[Ti]
InChIInChI=1S/C6H12O.Ti/c1-2-3-4-5-6-7;/h6H,2-5H2,1H3;
InChIKeyVOLGFVYSHICQAJ-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.03
LogP ≤ 51.76
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'}

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Related Compounds

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calcium;hydride;octanal
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CID 163903587
(Z)-tetradec-8-enal
CID 6430188

Frequently Asked Questions

What is the IUPAC name of hexanal;titanium?
The IUPAC name of hexanal;titanium (CID 87066655) is hexanal;titanium.
What is the SMILES notation for hexanal;titanium?
The canonical SMILES for hexanal;titanium is CCCCCC=O.[Ti].
What is the InChIKey of hexanal;titanium?
The InChIKey is VOLGFVYSHICQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.Ti/c1-2-3-4-5-6-7;/h6H,2-5H2,1H3;.
What are the key properties of hexanal;titanium?
hexanal;titanium has a molecular weight of 148.03 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal;titanium is sourced from PubChem (CID 87066655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).