[(2E)-3,7-dimethylocta-2,7-dienyl] propanoate

C13H22O2 — CID 6440569

IUPAC[(2E)-3,7-dimethylocta-2,7-dienyl] propanoate
SMILESC=C(C)CCC/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h9H,2,5-8,10H2,1,3-4H3/b12-9+
InChIKeyNACFFFPZCNALMT-FMIVXFBMSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds7

About [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate

[(2E)-3,7-dimethylocta-2,7-dienyl] propanoate (PubChem CID 6440569) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,7-dienyl] propanoate
PubChem CID6440569
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2E)-3,7-dimethylocta-2,7-dienyl] propanoate
SMILESC=C(C)CCC/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h9H,2,5-8,10H2,1,3-4H3/b12-9+
InChIKeyNACFFFPZCNALMT-FMIVXFBMSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate with MolForge

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

Launch Full Analysis

Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate (CID 6440569) is [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate is C=C(C)CCC/C(C)=C/COC(=O)CC.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate?
The InChIKey is NACFFFPZCNALMT-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h9H,2,5-8,10H2,1,3-4H3/b12-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate?
[(2E)-3,7-dimethylocta-2,7-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,7-dienyl] propanoate is sourced from PubChem (CID 6440569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).