[4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate

C22H32O4 — CID 69114812

IUPAC[4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)CCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C22H32O4/c1-18(2)10-8-13-21(4,26-19(3)23)14-9-15-22(24-16-17-25-22)20-11-6-5-7-12-20/h5-7,10-12H,8-9,13-17H2,1-4H3
InChIKeyXPQFQXWGWCHGJS-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.12
Rot. Bonds9

About [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate

[4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate (PubChem CID 69114812) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate.

Molecular Properties

Compound Name[4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate
PubChem CID69114812
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate
SMILESCC(=O)OC(C)(CCC=C(C)C)CCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C22H32O4/c1-18(2)10-8-13-21(4,26-19(3)23)14-9-15-22(24-16-17-25-22)20-11-6-5-7-12-20/h5-7,10-12H,8-9,13-17H2,1-4H3
InChIKeyXPQFQXWGWCHGJS-UHFFFAOYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.12
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 [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate?
The IUPAC name of [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate (CID 69114812) is [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate.
What is the SMILES notation for [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate?
The canonical SMILES for [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate is CC(=O)OC(C)(CCC=C(C)C)CCCC1(c2ccccc2)OCCO1.
What is the InChIKey of [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate?
The InChIKey is XPQFQXWGWCHGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-18(2)10-8-13-21(4,26-19(3)23)14-9-15-22(24-16-17-25-22)20-11-6-5-7-12-20/h5-7,10-12H,8-9,13-17H2,1-4H3.
What are the key properties of [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate?
[4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-dimethyl-1-(2-phenyl-1,3-dioxolan-2-yl)non-7-en-4-yl] acetate is sourced from PubChem (CID 69114812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).