[2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate

C22H38O5 — CID 13188193

IUPAC[2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate
SMILESC=C(C)CCC(OC(C)=O)C(C)CCCC1(C)CCCC2(CO1)OCCO2
InChIInChI=1S/C22H38O5/c1-17(2)9-10-20(27-19(4)23)18(3)8-6-11-21(5)12-7-13-22(16-26-21)24-14-15-25-22/h18,20H,1,6-16H2,2-5H3
InChIKeyOFBYUSLDTVBKLC-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.78
Rot. Bonds9

About [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate

[2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate (PubChem CID 13188193) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate
PubChem CID13188193
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate
SMILESC=C(C)CCC(OC(C)=O)C(C)CCCC1(C)CCCC2(CO1)OCCO2
InChIInChI=1S/C22H38O5/c1-17(2)9-10-20(27-19(4)23)18(3)8-6-11-21(5)12-7-13-22(16-26-21)24-14-15-25-22/h18,20H,1,6-16H2,2-5H3
InChIKeyOFBYUSLDTVBKLC-UHFFFAOYSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.78
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 [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate?
The IUPAC name of [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate (CID 13188193) is [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate.
What is the SMILES notation for [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate?
The canonical SMILES for [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate is C=C(C)CCC(OC(C)=O)C(C)CCCC1(C)CCCC2(CO1)OCCO2.
What is the InChIKey of [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate?
The InChIKey is OFBYUSLDTVBKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-17(2)9-10-20(27-19(4)23)18(3)8-6-11-21(5)12-7-13-22(16-26-21)24-14-15-25-22/h18,20H,1,6-16H2,2-5H3.
What are the key properties of [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate?
[2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate has a molecular weight of 382.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate is sourced from PubChem (CID 13188193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).