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

C19H32O4 — CID 70484362

IUPAC[9-(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)CCCC1OCC2CCC1O2
InChIInChI=1S/C19H32O4/c1-13(2)8-10-17(22-15(4)20)14(3)6-5-7-18-19-11-9-16(23-19)12-21-18/h14,16-19H,1,5-12H2,2-4H3
InChIKeyWHLIZDZRRIPDJS-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.03
Rot. Bonds9

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

[9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate (PubChem CID 70484362) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate.

Molecular Properties

Compound Name[9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
PubChem CID70484362
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[9-(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)CCCC1OCC2CCC1O2
InChIInChI=1S/C19H32O4/c1-13(2)8-10-17(22-15(4)20)14(3)6-5-7-18-19-11-9-16(23-19)12-21-18/h14,16-19H,1,5-12H2,2-4H3
InChIKeyWHLIZDZRRIPDJS-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The IUPAC name of [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate (CID 70484362) is [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate.
What is the SMILES notation for [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The canonical SMILES for [9-(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)CCCC1OCC2CCC1O2.
What is the InChIKey of [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The InChIKey is WHLIZDZRRIPDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(2)8-10-17(22-15(4)20)14(3)6-5-7-18-19-11-9-16(23-19)12-21-18/h14,16-19H,1,5-12H2,2-4H3.
What are the key properties of [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
[9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate has a molecular weight of 324.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate is sourced from PubChem (CID 70484362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).