[(3S)-3,7-dimethyloct-6-enyl] acetate

C12H22O2 — CID 6999975

IUPAC[(3S)-3,7-dimethyloct-6-enyl] acetate
SMILESCC(=O)OCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
InChIKeyJOZKFWLRHCDGJA-NSHDSACASA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About [(3S)-3,7-dimethyloct-6-enyl] acetate

[(3S)-3,7-dimethyloct-6-enyl] acetate (PubChem CID 6999975) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] acetate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] acetate
PubChem CID6999975
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] acetate
SMILESCC(=O)OCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
InChIKeyJOZKFWLRHCDGJA-NSHDSACASA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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-dimethyloct-6-enyl] acetate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] acetate (CID 6999975) is [(3S)-3,7-dimethyloct-6-enyl] acetate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] acetate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] acetate is CC(=O)OCC[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] acetate?
The InChIKey is JOZKFWLRHCDGJA-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] acetate?
[(3S)-3,7-dimethyloct-6-enyl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] acetate is sourced from PubChem (CID 6999975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).