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

C21H36O5 — CID 13135984

IUPAC[9-(5-methoxy-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(OC)CCC1O2
InChIInChI=1S/C21H36O5/c1-15(2)9-10-18(25-17(4)22)16(3)8-7-12-20(5)19-11-13-21(23-6,26-19)14-24-20/h16,18-19H,1,7-14H2,2-6H3
InChIKeyVYXAXSMQYCRHPA-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.39
Rot. Bonds10

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

[9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate (PubChem CID 13135984) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [9-(5-methoxy-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-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
PubChem CID13135984
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[9-(5-methoxy-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(OC)CCC1O2
InChIInChI=1S/C21H36O5/c1-15(2)9-10-18(25-17(4)22)16(3)8-7-12-20(5)19-11-13-21(23-6,26-19)14-24-20/h16,18-19H,1,7-14H2,2-6H3
InChIKeyVYXAXSMQYCRHPA-UHFFFAOYSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-methoxy-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-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate (CID 13135984) is [9-(5-methoxy-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-methoxy-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-methoxy-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(OC)CCC1O2.
What is the InChIKey of [9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
The InChIKey is VYXAXSMQYCRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-15(2)9-10-18(25-17(4)22)16(3)8-7-12-20(5)19-11-13-21(23-6,26-19)14-24-20/h16,18-19H,1,7-14H2,2-6H3.
What are the key properties of [9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate?
[9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate has a molecular weight of 368.51 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate is sourced from PubChem (CID 13135984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).