(6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate

C12H20O3 — CID 85247479

IUPAC(6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate
SMILESC=C(C)C(O)CCC(C)=CCOC(C)=O
InChIInChI=1S/C12H20O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h7,12,14H,1,5-6,8H2,2-4H3
InChIKeyAJCBRFGINYAOCJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds6

About (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate

(6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate (PubChem CID 85247479) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate.

Molecular Properties

Compound Name(6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate
PubChem CID85247479
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate
SMILESC=C(C)C(O)CCC(C)=CCOC(C)=O
InChIInChI=1S/C12H20O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h7,12,14H,1,5-6,8H2,2-4H3
InChIKeyAJCBRFGINYAOCJ-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate?
The IUPAC name of (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate (CID 85247479) is (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate.
What is the SMILES notation for (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate?
The canonical SMILES for (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate is C=C(C)C(O)CCC(C)=CCOC(C)=O.
What is the InChIKey of (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate?
The InChIKey is AJCBRFGINYAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h7,12,14H,1,5-6,8H2,2-4H3.
What are the key properties of (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate?
(6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,7-dimethylocta-2,7-dienyl) acetate is sourced from PubChem (CID 85247479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).