4-(3,7-dimethyloct-6-en-3-yloxy)butanal

C14H26O2 — CID 87079383

IUPAC4-(3,7-dimethyloct-6-en-3-yloxy)butanal
SMILESCCC(C)(CCC=C(C)C)OCCCC=O
InChIInChI=1S/C14H26O2/c1-5-14(4,10-8-9-13(2)3)16-12-7-6-11-15/h9,11H,5-8,10,12H2,1-4H3
InChIKeyRJPZNHXMZNNWNY-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.90
Rot. Bonds9

About 4-(3,7-dimethyloct-6-en-3-yloxy)butanal

4-(3,7-dimethyloct-6-en-3-yloxy)butanal (PubChem CID 87079383) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-(3,7-dimethyloct-6-en-3-yloxy)butanal.

Molecular Properties

Compound Name4-(3,7-dimethyloct-6-en-3-yloxy)butanal
PubChem CID87079383
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-(3,7-dimethyloct-6-en-3-yloxy)butanal
SMILESCCC(C)(CCC=C(C)C)OCCCC=O
InChIInChI=1S/C14H26O2/c1-5-14(4,10-8-9-13(2)3)16-12-7-6-11-15/h9,11H,5-8,10,12H2,1-4H3
InChIKeyRJPZNHXMZNNWNY-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyloct-6-en-3-yloxy)butanal?
The IUPAC name of 4-(3,7-dimethyloct-6-en-3-yloxy)butanal (CID 87079383) is 4-(3,7-dimethyloct-6-en-3-yloxy)butanal.
What is the SMILES notation for 4-(3,7-dimethyloct-6-en-3-yloxy)butanal?
The canonical SMILES for 4-(3,7-dimethyloct-6-en-3-yloxy)butanal is CCC(C)(CCC=C(C)C)OCCCC=O.
What is the InChIKey of 4-(3,7-dimethyloct-6-en-3-yloxy)butanal?
The InChIKey is RJPZNHXMZNNWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-14(4,10-8-9-13(2)3)16-12-7-6-11-15/h9,11H,5-8,10,12H2,1-4H3.
What are the key properties of 4-(3,7-dimethyloct-6-en-3-yloxy)butanal?
4-(3,7-dimethyloct-6-en-3-yloxy)butanal has a molecular weight of 226.36 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethyloct-6-en-3-yloxy)butanal is sourced from PubChem (CID 87079383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).