[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate

C12H22O4 — CID 12884530

IUPAC[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C12H22O4/c1-9(7-8-16-10(2)13)5-6-11(14)12(3,4)15/h7,11,14-15H,5-6,8H2,1-4H3/b9-7+
InChIKeyXNWRUPFPKNGYTG-VQHVLOKHSA-N
MW230.30 g/mol
LogP1.41
Rot. Bonds6

About [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate

[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate (PubChem CID 12884530) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate
PubChem CID12884530
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C12H22O4/c1-9(7-8-16-10(2)13)5-6-11(14)12(3,4)15/h7,11,14-15H,5-6,8H2,1-4H3/b9-7+
InChIKeyXNWRUPFPKNGYTG-VQHVLOKHSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
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)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate (CID 12884530) is [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is XNWRUPFPKNGYTG-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(7-8-16-10(2)13)5-6-11(14)12(3,4)15/h7,11,14-15H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate?
[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 230.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 12884530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).