(2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate

C11H16O3 — CID 14657407

IUPAC(2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate
SMILESC=C(C)C(=O)CC(OC(C)=O)C(=C)C
InChIInChI=1S/C11H16O3/c1-7(2)10(13)6-11(8(3)4)14-9(5)12/h11H,1,3,6H2,2,4-5H3
InChIKeyCDVNLKGZGAAETH-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds5

About (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate

(2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate (PubChem CID 14657407) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate.

Molecular Properties

Compound Name(2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate
PubChem CID14657407
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate
SMILESC=C(C)C(=O)CC(OC(C)=O)C(=C)C
InChIInChI=1S/C11H16O3/c1-7(2)10(13)6-11(8(3)4)14-9(5)12/h11H,1,3,6H2,2,4-5H3
InChIKeyCDVNLKGZGAAETH-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
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-5-oxohepta-1,6-dien-3-yl) acetate?
The IUPAC name of (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate (CID 14657407) is (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate.
What is the SMILES notation for (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate?
The canonical SMILES for (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate is C=C(C)C(=O)CC(OC(C)=O)C(=C)C.
What is the InChIKey of (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate?
The InChIKey is CDVNLKGZGAAETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)10(13)6-11(8(3)4)14-9(5)12/h11H,1,3,6H2,2,4-5H3.
What are the key properties of (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate?
(2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-5-oxohepta-1,6-dien-3-yl) acetate is sourced from PubChem (CID 14657407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).