3,7-dimethyloct-6-enal;hydrate

C10H20O2 — CID 23616467

IUPAC3,7-dimethyloct-6-enal;hydrate
SMILESCC(C)=CCCC(C)CC=O.O
InChIInChI=1S/C10H18O.H2O/c1-9(2)5-4-6-10(3)7-8-11;/h5,8,10H,4,6-7H2,1-3H3;1H2
InChIKeyHLAIPEKNALYUIZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.13
Rot. Bonds5

About 3,7-dimethyloct-6-enal;hydrate

3,7-dimethyloct-6-enal;hydrate (PubChem CID 23616467) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enal;hydrate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enal;hydrate
PubChem CID23616467
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3,7-dimethyloct-6-enal;hydrate
SMILESCC(C)=CCCC(C)CC=O.O
InChIInChI=1S/C10H18O.H2O/c1-9(2)5-4-6-10(3)7-8-11;/h5,8,10H,4,6-7H2,1-3H3;1H2
InChIKeyHLAIPEKNALYUIZ-UHFFFAOYSA-N
XLogP2.13
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enal;hydrate?
The IUPAC name of 3,7-dimethyloct-6-enal;hydrate (CID 23616467) is 3,7-dimethyloct-6-enal;hydrate.
What is the SMILES notation for 3,7-dimethyloct-6-enal;hydrate?
The canonical SMILES for 3,7-dimethyloct-6-enal;hydrate is CC(C)=CCCC(C)CC=O.O.
What is the InChIKey of 3,7-dimethyloct-6-enal;hydrate?
The InChIKey is HLAIPEKNALYUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.H2O/c1-9(2)5-4-6-10(3)7-8-11;/h5,8,10H,4,6-7H2,1-3H3;1H2.
What are the key properties of 3,7-dimethyloct-6-enal;hydrate?
3,7-dimethyloct-6-enal;hydrate has a molecular weight of 172.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enal;hydrate is sourced from PubChem (CID 23616467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).