3,7-dimethyloct-6-enyl propanoate

C13H24O2 — CID 8834

IUPAC3,7-dimethyloct-6-enyl propanoate
SMILESCCC(=O)OCCC(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
InChIKeyPOPNTVRHTZDEBW-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About 3,7-dimethyloct-6-enyl propanoate

3,7-dimethyloct-6-enyl propanoate (PubChem CID 8834) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl propanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl propanoate
PubChem CID8834
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3,7-dimethyloct-6-enyl propanoate
SMILESCCC(=O)OCCC(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
InChIKeyPOPNTVRHTZDEBW-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl propanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl propanoate (CID 8834) is 3,7-dimethyloct-6-enyl propanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl propanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl propanoate is CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl propanoate?
The InChIKey is POPNTVRHTZDEBW-UHFFFAOYSA-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.
What are the key properties of 3,7-dimethyloct-6-enyl propanoate?
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 3,7-dimethyloct-6-enyl propanoate is sourced from PubChem (CID 8834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).