3,7-dimethyloct-6-enyl butanoate

C14H26O2 — CID 8835

IUPAC3,7-dimethyloct-6-enyl butanoate
SMILESCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
InChIKeyXQPZQXTWYZAXAK-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds8

About 3,7-dimethyloct-6-enyl butanoate

3,7-dimethyloct-6-enyl butanoate (PubChem CID 8835) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl butanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl butanoate
PubChem CID8835
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3,7-dimethyloct-6-enyl butanoate
SMILESCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
InChIKeyXQPZQXTWYZAXAK-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl butanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl butanoate (CID 8835) is 3,7-dimethyloct-6-enyl butanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl butanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl butanoate is CCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl butanoate?
The InChIKey is XQPZQXTWYZAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl butanoate?
3,7-dimethyloct-6-enyl butanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl butanoate is sourced from PubChem (CID 8835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).