(E)-3,3,6,6-tetramethylhept-4-en-2-one

C11H20O — CID 89008676

IUPAC(E)-3,3,6,6-tetramethylhept-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/C(C)(C)C
InChIInChI=1S/C11H20O/c1-9(12)11(5,6)8-7-10(2,3)4/h7-8H,1-6H3/b8-7+
InChIKeyOWPSBLIRNFIQGX-BQYQJAHWSA-N
MW168.28 g/mol
LogP3.20
Rot. Bonds2

About (E)-3,3,6,6-tetramethylhept-4-en-2-one

(E)-3,3,6,6-tetramethylhept-4-en-2-one (PubChem CID 89008676) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E)-3,3,6,6-tetramethylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-3,3,6,6-tetramethylhept-4-en-2-one
PubChem CID89008676
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E)-3,3,6,6-tetramethylhept-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/C(C)(C)C
InChIInChI=1S/C11H20O/c1-9(12)11(5,6)8-7-10(2,3)4/h7-8H,1-6H3/b8-7+
InChIKeyOWPSBLIRNFIQGX-BQYQJAHWSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3,3,7-trimethylocta-4,6-dien-2-one
CID 101383748
(4E)-3,3-dimethylhepta-4,6-dien-2-one
CID 159409963
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
2,2-dimethylpropane;(Z)-2,2,5,5-tetramethylhex-3-ene
CID 162128993
ethene;bis(2,2,5,5-tetramethylhex-3-ene)
CID 162279391
N-[(E)-3,3-dimethylbut-1-enyl]acetamide
CID 55299513
2,6,6-trimethylhepta-2,4-dienylidenetungsten
CID 161472967
(3E,5E,7E,9E,11E,13E,15E,17E)-2,2,19,19-tetramethylicosa-3,5,7,9,11,13,15,17-octaene
CID 11782262
(5-hydroxy-2,7,7,10,10-pentamethyl-11-oxododec-8-en-3-yl) acetate
CID 166898868
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
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 (E)-3,3,6,6-tetramethylhept-4-en-2-one?
The IUPAC name of (E)-3,3,6,6-tetramethylhept-4-en-2-one (CID 89008676) is (E)-3,3,6,6-tetramethylhept-4-en-2-one.
What is the SMILES notation for (E)-3,3,6,6-tetramethylhept-4-en-2-one?
The canonical SMILES for (E)-3,3,6,6-tetramethylhept-4-en-2-one is CC(=O)C(C)(C)/C=C/C(C)(C)C.
What is the InChIKey of (E)-3,3,6,6-tetramethylhept-4-en-2-one?
The InChIKey is OWPSBLIRNFIQGX-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O/c1-9(12)11(5,6)8-7-10(2,3)4/h7-8H,1-6H3/b8-7+.
What are the key properties of (E)-3,3,6,6-tetramethylhept-4-en-2-one?
(E)-3,3,6,6-tetramethylhept-4-en-2-one has a molecular weight of 168.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,6,6-tetramethylhept-4-en-2-one is sourced from PubChem (CID 89008676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).