propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate

C17H28O3 — CID 21431682

IUPACpropan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCC(C)=CCC/C(C)=C/CCC(=O)CC(=O)OC(C)C
InChIInChI=1S/C17H28O3/c1-13(2)8-6-9-15(5)10-7-11-16(18)12-17(19)20-14(3)4/h8,10,14H,6-7,9,11-12H2,1-5H3/b15-10+
InChIKeyQFYWQCYZTBUUAP-XNTDXEJSSA-N
MW280.41 g/mol
LogP4.37
Rot. Bonds9

About propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate

propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate (PubChem CID 21431682) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Namepropan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
PubChem CID21431682
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namepropan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCC(C)=CCC/C(C)=C/CCC(=O)CC(=O)OC(C)C
InChIInChI=1S/C17H28O3/c1-13(2)8-6-9-15(5)10-7-11-16(18)12-17(19)20-14(3)4/h8,10,14H,6-7,9,11-12H2,1-5H3/b15-10+
InChIKeyQFYWQCYZTBUUAP-XNTDXEJSSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The IUPAC name of propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate (CID 21431682) is propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate.
What is the SMILES notation for propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The canonical SMILES for propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate is CC(C)=CCC/C(C)=C/CCC(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The InChIKey is QFYWQCYZTBUUAP-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H28O3/c1-13(2)8-6-9-15(5)10-7-11-16(18)12-17(19)20-14(3)4/h8,10,14H,6-7,9,11-12H2,1-5H3/b15-10+.
What are the key properties of propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate has a molecular weight of 280.41 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 21431682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).