[(3S)-3,7-dimethyloct-7-enyl] propanoate

C13H24O2 — CID 25113548

IUPAC[(3S)-3,7-dimethyloct-7-enyl] propanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)CC
InChIInChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3/t12-/m0/s1
InChIKeyHIOFEMJTKIEZFX-LBPRGKRZSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

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

[(3S)-3,7-dimethyloct-7-enyl] propanoate (PubChem CID 25113548) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-7-enyl] propanoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-7-enyl] propanoate
PubChem CID25113548
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(3S)-3,7-dimethyloct-7-enyl] propanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)CC
InChIInChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3/t12-/m0/s1
InChIKeyHIOFEMJTKIEZFX-LBPRGKRZSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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 [(3S)-3,7-dimethyloct-7-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 [(3S)-3,7-dimethyloct-7-enyl] propanoate?
The IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] propanoate (CID 25113548) is [(3S)-3,7-dimethyloct-7-enyl] propanoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-7-enyl] propanoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-7-enyl] propanoate is C=C(C)CCC[C@H](C)CCOC(=O)CC.
What is the InChIKey of [(3S)-3,7-dimethyloct-7-enyl] propanoate?
The InChIKey is HIOFEMJTKIEZFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3/t12-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-7-enyl] propanoate?
[(3S)-3,7-dimethyloct-7-enyl] propanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-7-enyl] propanoate is sourced from PubChem (CID 25113548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).