(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one

C13H22O — CID 6441956

IUPAC(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one
SMILESC=C/C(C)=C/CC(C)(C)C(=O)C(C)C
InChIInChI=1S/C13H22O/c1-7-11(4)8-9-13(5,6)12(14)10(2)3/h7-8,10H,1,9H2,2-6H3/b11-8+
InChIKeyTWJFINAHYOYYOB-DHZHZOJOSA-N
MW194.32 g/mol
LogP3.76
Rot. Bonds5

About (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one

(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one (PubChem CID 6441956) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one.

Molecular Properties

Compound Name(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one
PubChem CID6441956
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one
SMILESC=C/C(C)=C/CC(C)(C)C(=O)C(C)C
InChIInChI=1S/C13H22O/c1-7-11(4)8-9-13(5,6)12(14)10(2)3/h7-8,10H,1,9H2,2-6H3/b11-8+
InChIKeyTWJFINAHYOYYOB-DHZHZOJOSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one?
The IUPAC name of (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one (CID 6441956) is (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one.
What is the SMILES notation for (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one?
The canonical SMILES for (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one is C=C/C(C)=C/CC(C)(C)C(=O)C(C)C.
What is the InChIKey of (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one?
The InChIKey is TWJFINAHYOYYOB-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H22O/c1-7-11(4)8-9-13(5,6)12(14)10(2)3/h7-8,10H,1,9H2,2-6H3/b11-8+.
What are the key properties of (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one?
(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one has a molecular weight of 194.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one is sourced from PubChem (CID 6441956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).