2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione

C18H28O3 — CID 57002134

IUPAC2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione
SMILESCC(=O)CCC=C(C)CCC=C(C)C(=O)C1CCCCO1
InChIInChI=1S/C18H28O3/c1-14(9-7-11-16(3)19)8-6-10-15(2)18(20)17-12-4-5-13-21-17/h9-10,17H,4-8,11-13H2,1-3H3
InChIKeyYZTGUACKJNDCRJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.17
Rot. Bonds8

About 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione

2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione (PubChem CID 57002134) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione.

Molecular Properties

Compound Name2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione
PubChem CID57002134
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione
SMILESCC(=O)CCC=C(C)CCC=C(C)C(=O)C1CCCCO1
InChIInChI=1S/C18H28O3/c1-14(9-7-11-16(3)19)8-6-10-15(2)18(20)17-12-4-5-13-21-17/h9-10,17H,4-8,11-13H2,1-3H3
InChIKeyYZTGUACKJNDCRJ-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione?
The IUPAC name of 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione (CID 57002134) is 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione.
What is the SMILES notation for 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione?
The canonical SMILES for 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione is CC(=O)CCC=C(C)CCC=C(C)C(=O)C1CCCCO1.
What is the InChIKey of 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione?
The InChIKey is YZTGUACKJNDCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-14(9-7-11-16(3)19)8-6-10-15(2)18(20)17-12-4-5-13-21-17/h9-10,17H,4-8,11-13H2,1-3H3.
What are the key properties of 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione?
2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione has a molecular weight of 292.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(oxan-2-yl)undeca-2,6-diene-1,10-dione is sourced from PubChem (CID 57002134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).