cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate

C17H35O4+ — CID 158679177

IUPACcyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate
SMILESC1=CCCCC1.O.O=CCCCCO.OC1CCCCC1.[H+]
InChIInChI=1S/C6H12O.C6H10.C5H10O2.H2O/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;6-4-2-1-3-5-7;/h6-7H,1-5H2;1-2H,3-6H2;4,7H,1-3,5H2;1H2/p+1
InChIKeyDTKGZENHOQFPRV-UHFFFAOYSA-O
MW303.46 g/mol
LogP3.06
Rot. Bonds4

About cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate

cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate (PubChem CID 158679177) has the molecular formula C17H35O4+ and a molecular weight of 303.46 g/mol. Its IUPAC name is cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate.

Molecular Properties

Compound Namecyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate
PubChem CID158679177
Molecular FormulaC17H35O4+
Molecular Weight303.46 g/mol
Exact Mass303.25
IUPAC Namecyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate
SMILESC1=CCCCC1.O.O=CCCCCO.OC1CCCCC1.[H+]
InChIInChI=1S/C6H12O.C6H10.C5H10O2.H2O/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;6-4-2-1-3-5-7;/h6-7H,1-5H2;1-2H,3-6H2;4,7H,1-3,5H2;1H2/p+1
InChIKeyDTKGZENHOQFPRV-UHFFFAOYSA-O
XLogP3.06
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z,15Z)-10-hydroxyhenicosa-5,15-dienal
CID 166748855

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate?
The IUPAC name of cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate (CID 158679177) is cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate.
What is the SMILES notation for cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate?
The canonical SMILES for cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate is C1=CCCCC1.O.O=CCCCCO.OC1CCCCC1.[H+].
What is the InChIKey of cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate?
The InChIKey is DTKGZENHOQFPRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12O.C6H10.C5H10O2.H2O/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;6-4-2-1-3-5-7;/h6-7H,1-5H2;1-2H,3-6H2;4,7H,1-3,5H2;1H2/p+1.
What are the key properties of cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate?
cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate has a molecular weight of 303.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;cyclohexene;hydron;5-hydroxypentanal;hydrate is sourced from PubChem (CID 158679177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).