(E)-5,5,6,6-tetramethylhept-3-en-2-one

C11H20O — CID 12612667

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

About (E)-5,5,6,6-tetramethylhept-3-en-2-one

(E)-5,5,6,6-tetramethylhept-3-en-2-one (PubChem CID 12612667) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E)-5,5,6,6-tetramethylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5,5,6,6-tetramethylhept-3-en-2-one
PubChem CID12612667
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E)-5,5,6,6-tetramethylhept-3-en-2-one
SMILESCC(=O)/C=C/C(C)(C)C(C)(C)C
InChIInChI=1S/C11H20O/c1-9(12)7-8-11(5,6)10(2,3)4/h7-8H,1-6H3/b8-7+
InChIKeyHEFUQOYTIMEQFR-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
(E)-5,5,5-trifluoropent-3-en-2-one
CID 162111874
5-hydroperoxy-5-methylhex-3-en-2-one
CID 165357980
(E)-hex-3-ene-2,5-dione
CID 5363639
(3E)-5,5,8-trimethylnona-3,6,7-trien-2-one
CID 5363803
(E)-5-hydroxy-5-methylnon-3-en-2-one
CID 87291888
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate
CID 102082975
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
pent-3-en-2-one
CID 12248
(E)-4-[tert-butyl(dimethyl)silyl]but-3-en-2-one
CID 10511716
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394

Frequently Asked Questions

What is the IUPAC name of (E)-5,5,6,6-tetramethylhept-3-en-2-one?
The IUPAC name of (E)-5,5,6,6-tetramethylhept-3-en-2-one (CID 12612667) is (E)-5,5,6,6-tetramethylhept-3-en-2-one.
What is the SMILES notation for (E)-5,5,6,6-tetramethylhept-3-en-2-one?
The canonical SMILES for (E)-5,5,6,6-tetramethylhept-3-en-2-one is CC(=O)/C=C/C(C)(C)C(C)(C)C.
What is the InChIKey of (E)-5,5,6,6-tetramethylhept-3-en-2-one?
The InChIKey is HEFUQOYTIMEQFR-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O/c1-9(12)7-8-11(5,6)10(2,3)4/h7-8H,1-6H3/b8-7+.
What are the key properties of (E)-5,5,6,6-tetramethylhept-3-en-2-one?
(E)-5,5,6,6-tetramethylhept-3-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)-5,5,6,6-tetramethylhept-3-en-2-one is sourced from PubChem (CID 12612667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).