3,7-dimethylocta-1,6-dien-3-yl hexanoate

C16H28O2 — CID 564550

IUPAC3,7-dimethylocta-1,6-dien-3-yl hexanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCCCC
InChIInChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChIKeyALKCLFLTXBBMMP-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds9

About 3,7-dimethylocta-1,6-dien-3-yl hexanoate

3,7-dimethylocta-1,6-dien-3-yl hexanoate (PubChem CID 564550) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl hexanoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl hexanoate
PubChem CID564550
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl hexanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCCCC
InChIInChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChIKeyALKCLFLTXBBMMP-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-1,6-dien-3-yl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl hexanoate (CID 564550) is 3,7-dimethylocta-1,6-dien-3-yl hexanoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl hexanoate is C=CC(C)(CCC=C(C)C)OC(=O)CCCCC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
The InChIKey is ALKCLFLTXBBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
3,7-dimethylocta-1,6-dien-3-yl hexanoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl hexanoate is sourced from PubChem (CID 564550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).