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

C11H18O — CID 101383748

IUPAC(4E)-3,3,7-trimethylocta-4,6-dien-2-one
SMILESCC(=O)C(C)(C)/C=C/C=C(C)C
InChIInChI=1S/C11H18O/c1-9(2)7-6-8-11(4,5)10(3)12/h6-8H,1-5H3/b8-6+
InChIKeyVNNSPCDUOBFXGO-SOFGYWHQSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds3

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

(4E)-3,3,7-trimethylocta-4,6-dien-2-one (PubChem CID 101383748) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (4E)-3,3,7-trimethylocta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E)-3,3,7-trimethylocta-4,6-dien-2-one
PubChem CID101383748
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(4E)-3,3,7-trimethylocta-4,6-dien-2-one
SMILESCC(=O)C(C)(C)/C=C/C=C(C)C
InChIInChI=1S/C11H18O/c1-9(2)7-6-8-11(4,5)10(3)12/h6-8H,1-5H3/b8-6+
InChIKeyVNNSPCDUOBFXGO-SOFGYWHQSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,3,6,6-tetramethylhept-4-en-2-one
CID 89008676
(4E)-3,3-dimethylhepta-4,6-dien-2-one
CID 159409963
(4E)-2,7-dimethylocta-2,4,6-triene
CID 11116127
2,6,6,9-tetramethyl-7-(2-methylprop-1-enyl)deca-2,4,8-triene
CID 85113216
(2E)-5-methylhexa-2,4-dienal
CID 11829387
3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal
CID 123293858
2,7-dimethylocta-4,6-dien-2-ol
CID 527419
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
3-(3-methylbut-2-enylidene)pentane-2,4-dione
CID 12500717
(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate
CID 166898868
3-methyl-3-sulfanylpent-4-en-2-one
CID 142384031
3-(ethenylamino)-3-methylbutan-2-one
CID 156741389

Frequently Asked Questions

What is the IUPAC name of (4E)-3,3,7-trimethylocta-4,6-dien-2-one?
The IUPAC name of (4E)-3,3,7-trimethylocta-4,6-dien-2-one (CID 101383748) is (4E)-3,3,7-trimethylocta-4,6-dien-2-one.
What is the SMILES notation for (4E)-3,3,7-trimethylocta-4,6-dien-2-one?
The canonical SMILES for (4E)-3,3,7-trimethylocta-4,6-dien-2-one is CC(=O)C(C)(C)/C=C/C=C(C)C.
What is the InChIKey of (4E)-3,3,7-trimethylocta-4,6-dien-2-one?
The InChIKey is VNNSPCDUOBFXGO-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O/c1-9(2)7-6-8-11(4,5)10(3)12/h6-8H,1-5H3/b8-6+.
What are the key properties of (4E)-3,3,7-trimethylocta-4,6-dien-2-one?
(4E)-3,3,7-trimethylocta-4,6-dien-2-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3,7-trimethylocta-4,6-dien-2-one is sourced from PubChem (CID 101383748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).