[2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate

C20H34O4 — CID 13188195

IUPAC[2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCCC1(C)CCCC(=O)CO1
InChIInChI=1S/C20H34O4/c1-15(2)10-11-19(24-17(4)21)16(3)8-6-12-20(5)13-7-9-18(22)14-23-20/h10,16,19H,6-9,11-14H2,1-5H3
InChIKeyXGVASBSJULPESJ-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.61
Rot. Bonds8

About [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate

[2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate (PubChem CID 13188195) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate
PubChem CID13188195
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCCC1(C)CCCC(=O)CO1
InChIInChI=1S/C20H34O4/c1-15(2)10-11-19(24-17(4)21)16(3)8-6-12-20(5)13-7-9-18(22)14-23-20/h10,16,19H,6-9,11-14H2,1-5H3
InChIKeyXGVASBSJULPESJ-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.61
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 [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate?
The IUPAC name of [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate (CID 13188195) is [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate.
What is the SMILES notation for [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate?
The canonical SMILES for [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate is CC(=O)OC(CC=C(C)C)C(C)CCCC1(C)CCCC(=O)CO1.
What is the InChIKey of [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate?
The InChIKey is XGVASBSJULPESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)10-11-19(24-17(4)21)16(3)8-6-12-20(5)13-7-9-18(22)14-23-20/h10,16,19H,6-9,11-14H2,1-5H3.
What are the key properties of [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate?
[2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate has a molecular weight of 338.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-9-(2-methyl-6-oxooxepan-2-yl)non-2-en-5-yl] acetate is sourced from PubChem (CID 13188195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).