(3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one

C14H22O — CID 122225162

IUPAC(3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one
SMILESCC(=C=CC(C)(C)C)C(=O)/C=C/C(C)C
InChIInChI=1S/C14H22O/c1-11(2)7-8-13(15)12(3)9-10-14(4,5)6/h7-8,10-11H,1-6H3/b8-7+
InChIKeySLSFBBCMXVYUNJ-BQYQJAHWSA-N
MW206.33 g/mol
LogP3.92
Rot. Bonds3

About (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one

(3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one (PubChem CID 122225162) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one.

Molecular Properties

Compound Name(3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one
PubChem CID122225162
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one
SMILESCC(=C=CC(C)(C)C)C(=O)/C=C/C(C)C
InChIInChI=1S/C14H22O/c1-11(2)7-8-13(15)12(3)9-10-14(4,5)6/h7-8,10-11H,1-6H3/b8-7+
InChIKeySLSFBBCMXVYUNJ-BQYQJAHWSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one?
The IUPAC name of (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one (CID 122225162) is (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one.
What is the SMILES notation for (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one?
The canonical SMILES for (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one is CC(=C=CC(C)(C)C)C(=O)/C=C/C(C)C.
What is the InChIKey of (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one?
The InChIKey is SLSFBBCMXVYUNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O/c1-11(2)7-8-13(15)12(3)9-10-14(4,5)6/h7-8,10-11H,1-6H3/b8-7+.
What are the key properties of (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one?
(3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one has a molecular weight of 206.33 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,6,9,9-tetramethyldeca-3,6,7-trien-5-one is sourced from PubChem (CID 122225162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).