[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate

C12H20O2 — CID 6999980

IUPAC[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
SMILESC=C[C@](C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1
InChIKeyUWKAYLJWKGQEPM-GFCCVEGCSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds5

About [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate

[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate (PubChem CID 6999980) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
PubChem CID6999980
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate
SMILESC=C[C@](C)(CCC=C(C)C)OC(C)=O
InChIInChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1
InChIKeyUWKAYLJWKGQEPM-GFCCVEGCSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
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 [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate?
The IUPAC name of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate (CID 6999980) is [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate.
What is the SMILES notation for [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate?
The canonical SMILES for [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate is C=C[C@](C)(CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate?
The InChIKey is UWKAYLJWKGQEPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1.
What are the key properties of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate?
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate is sourced from PubChem (CID 6999980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).