[(3R)-3,7-dimethyloct-6-enyl] propanoate

C13H24O2 — CID 38989039

IUPAC[(3R)-3,7-dimethyloct-6-enyl] propanoate
SMILESCCC(=O)OCC[C@H](C)CCC=C(C)C
InChIInChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1
InChIKeyPOPNTVRHTZDEBW-GFCCVEGCSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About [(3R)-3,7-dimethyloct-6-enyl] propanoate

[(3R)-3,7-dimethyloct-6-enyl] propanoate (PubChem CID 38989039) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(3R)-3,7-dimethyloct-6-enyl] propanoate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyloct-6-enyl] propanoate
PubChem CID38989039
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(3R)-3,7-dimethyloct-6-enyl] propanoate
SMILESCCC(=O)OCC[C@H](C)CCC=C(C)C
InChIInChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1
InChIKeyPOPNTVRHTZDEBW-GFCCVEGCSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R)-3,7-dimethyloct-6-enyl] propanoate 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 [(3R)-3,7-dimethyloct-6-enyl] propanoate?
The IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] propanoate (CID 38989039) is [(3R)-3,7-dimethyloct-6-enyl] propanoate.
What is the SMILES notation for [(3R)-3,7-dimethyloct-6-enyl] propanoate?
The canonical SMILES for [(3R)-3,7-dimethyloct-6-enyl] propanoate is CCC(=O)OCC[C@H](C)CCC=C(C)C.
What is the InChIKey of [(3R)-3,7-dimethyloct-6-enyl] propanoate?
The InChIKey is POPNTVRHTZDEBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1.
What are the key properties of [(3R)-3,7-dimethyloct-6-enyl] propanoate?
[(3R)-3,7-dimethyloct-6-enyl] propanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,7-dimethyloct-6-enyl] propanoate is sourced from PubChem (CID 38989039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).