[9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate

C20H34O5 — CID 13135985

IUPAC[9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
SMILESC=C(C)CCC(OC(C)=O)C(C)CCCC1(C)OCC2(O)CCC1O2
InChIInChI=1S/C20H34O5/c1-14(2)8-9-17(24-16(4)21)15(3)7-6-11-19(5)18-10-12-20(22,25-18)13-23-19/h15,17-18,22H,1,6-13H2,2-5H3
InChIKeyCVCSRZICGPOIED-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.74
Rot. Bonds9

About [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate

[9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate (PubChem CID 13135985) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate.

Molecular Properties

Compound Name[9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
PubChem CID13135985
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
SMILESC=C(C)CCC(OC(C)=O)C(C)CCCC1(C)OCC2(O)CCC1O2
InChIInChI=1S/C20H34O5/c1-14(2)8-9-17(24-16(4)21)15(3)7-6-11-19(5)18-10-12-20(22,25-18)13-23-19/h15,17-18,22H,1,6-13H2,2-5H3
InChIKeyCVCSRZICGPOIED-UHFFFAOYSA-N
XLogP3.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The IUPAC name of [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate (CID 13135985) is [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate.
What is the SMILES notation for [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The canonical SMILES for [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate is C=C(C)CCC(OC(C)=O)C(C)CCCC1(C)OCC2(O)CCC1O2.
What is the InChIKey of [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The InChIKey is CVCSRZICGPOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-14(2)8-9-17(24-16(4)21)15(3)7-6-11-19(5)18-10-12-20(22,25-18)13-23-19/h15,17-18,22H,1,6-13H2,2-5H3.
What are the key properties of [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
[9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(5-hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate is sourced from PubChem (CID 13135985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).