(5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one

C16H28O2 — CID 5366480

IUPAC(5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one
SMILESCOC(C)(C)CCC(C)(C)/C=C/C(=O)C=C(C)C
InChIInChI=1S/C16H28O2/c1-13(2)12-14(17)8-9-15(3,4)10-11-16(5,6)18-7/h8-9,12H,10-11H2,1-7H3/b9-8+
InChIKeyVYSKKLYYJDIPOW-CMDGGOBGSA-N
MW252.40 g/mol
LogP4.31
Rot. Bonds7

About (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one

(5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one (PubChem CID 5366480) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one.

Molecular Properties

Compound Name(5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one
PubChem CID5366480
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one
SMILESCOC(C)(C)CCC(C)(C)/C=C/C(=O)C=C(C)C
InChIInChI=1S/C16H28O2/c1-13(2)12-14(17)8-9-15(3,4)10-11-16(5,6)18-7/h8-9,12H,10-11H2,1-7H3/b9-8+
InChIKeyVYSKKLYYJDIPOW-CMDGGOBGSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-((3,3-Dimethyloxiran-2-yl)methyl)-2,4-dimethylcyclohexa-2,5-dien-1-one
CID 162786871
8-Methoxy-5,5,8-trimethyl-3-nonen-2-one
CID 5366349
(Z)-8-methoxy-5,5,8-trimethylnon-3-en-2-one
CID 21632303
(5E)-10-hydroxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one
CID 21632302

Frequently Asked Questions

What is the IUPAC name of (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one?
The IUPAC name of (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one (CID 5366480) is (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one.
What is the SMILES notation for (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one?
The canonical SMILES for (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one is COC(C)(C)CCC(C)(C)/C=C/C(=O)C=C(C)C.
What is the InChIKey of (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one?
The InChIKey is VYSKKLYYJDIPOW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)12-14(17)8-9-15(3,4)10-11-16(5,6)18-7/h8-9,12H,10-11H2,1-7H3/b9-8+.
What are the key properties of (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one?
(5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one has a molecular weight of 252.40 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-10-methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one is sourced from PubChem (CID 5366480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).