[(3R)-7-methylocta-1,6-dien-3-yl] acetate

C11H18O2 — CID 163035683

IUPAC[(3R)-7-methylocta-1,6-dien-3-yl] acetate
SMILESC=C[C@@H](CCC=C(C)C)OC(C)=O
InChIInChI=1S/C11H18O2/c1-5-11(13-10(4)12)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t11-/m0/s1
InChIKeyXDCGGVABQNNDTD-NSHDSACASA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About [(3R)-7-methylocta-1,6-dien-3-yl] acetate

[(3R)-7-methylocta-1,6-dien-3-yl] acetate (PubChem CID 163035683) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(3R)-7-methylocta-1,6-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-7-methylocta-1,6-dien-3-yl] acetate
PubChem CID163035683
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(3R)-7-methylocta-1,6-dien-3-yl] acetate
SMILESC=C[C@@H](CCC=C(C)C)OC(C)=O
InChIInChI=1S/C11H18O2/c1-5-11(13-10(4)12)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t11-/m0/s1
InChIKeyXDCGGVABQNNDTD-NSHDSACASA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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
Geranyl Acetate
CID 1549026
Linalyl propionate
CID 61098
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Linalyl acetate, (-)-
CID 442474
Geranyl propionate
CID 5355853
2-Heptenyl acetate, (2E)-
CID 5363203
Farnesyl acetate
CID 94403

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-methylocta-1,6-dien-3-yl] acetate?
The IUPAC name of [(3R)-7-methylocta-1,6-dien-3-yl] acetate (CID 163035683) is [(3R)-7-methylocta-1,6-dien-3-yl] acetate.
What is the SMILES notation for [(3R)-7-methylocta-1,6-dien-3-yl] acetate?
The canonical SMILES for [(3R)-7-methylocta-1,6-dien-3-yl] acetate is C=C[C@@H](CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(3R)-7-methylocta-1,6-dien-3-yl] acetate?
The InChIKey is XDCGGVABQNNDTD-NSHDSACASA-N. The full InChI is InChI=1S/C11H18O2/c1-5-11(13-10(4)12)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t11-/m0/s1.
What are the key properties of [(3R)-7-methylocta-1,6-dien-3-yl] acetate?
[(3R)-7-methylocta-1,6-dien-3-yl] acetate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-methylocta-1,6-dien-3-yl] acetate is sourced from PubChem (CID 163035683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).