[(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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Related Compounds

Linalyl Acetate
CID 8294
Linalyl isobutyrate
CID 6532
Linalool formate
CID 61040
Linalyl propionate
CID 61098
Linalyl isovalerate
CID 240119
Linalyl butyrate
CID 62321
Linalyl valerate
CID 112045
Nerolidyl acetate
CID 5363426
Linalyl acetate, (-)-
CID 442474
1,6-Nonadien-3-ol, 3,7-dimethyl-, 3-acetate
CID 6434672
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
CID 6434513
Propanoic acid, 2-methyl-, 1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl ester
CID 5363453

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).