[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate

C13H24O4 — CID 134964436

IUPAC[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate
SMILESCOC(C)(C)[C@H](O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H24O4/c1-10(8-9-17-11(2)14)6-7-12(15)13(3,4)16-5/h8,12,15H,6-7,9H2,1-5H3/b10-8+/t12-/m1/s1
InChIKeyNVQSEGRYUDLJBU-ZJNQMXKESA-N
MW244.33 g/mol
LogP2.06
Rot. Bonds7

About [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate

[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate (PubChem CID 134964436) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate
PubChem CID134964436
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate
SMILESCOC(C)(C)[C@H](O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C13H24O4/c1-10(8-9-17-11(2)14)6-7-12(15)13(3,4)16-5/h8,12,15H,6-7,9H2,1-5H3/b10-8+/t12-/m1/s1
InChIKeyNVQSEGRYUDLJBU-ZJNQMXKESA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate (CID 134964436) is [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate is COC(C)(C)[C@H](O)CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is NVQSEGRYUDLJBU-ZJNQMXKESA-N. The full InChI is InChI=1S/C13H24O4/c1-10(8-9-17-11(2)14)6-7-12(15)13(3,4)16-5/h8,12,15H,6-7,9H2,1-5H3/b10-8+/t12-/m1/s1.
What are the key properties of [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate?
[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 244.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 134964436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).