(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one

C12H20O — CID 11008539

IUPAC(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C(C)=C(\C)C(C)(C)C
InChIInChI=1S/C12H20O/c1-7-8-11(13)9(2)10(3)12(4,5)6/h7-8H,1-6H3/b8-7+,10-9+
InChIKeyKXMQJBRDJIHRIR-XBLVEGMJSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds2

About (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one

(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one (PubChem CID 11008539) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
PubChem CID11008539
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C(C)=C(\C)C(C)(C)C
InChIInChI=1S/C12H20O/c1-7-8-11(13)9(2)10(3)12(4,5)6/h7-8H,1-6H3/b8-7+,10-9+
InChIKeyKXMQJBRDJIHRIR-XBLVEGMJSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
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

(2E,5E)-3-chlorohepta-2,5-dien-4-one
CID 131345605
(2E,5E)-6-ethyl-5,7-dimethylnona-2,5-dien-4-one
CID 15511121
pent-3-en-2-one
CID 12248
2-oxopent-3-enoyl chloride
CID 85365025
hepta-2,5-dien-4-one
CID 54179619
4-ethylideneoct-6-ene-2,5-dione
CID 150692290
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
bis((Z,3E)-3-(2,2-dimethylpropylidene)-4,5,6,6-tetramethylhept-4-en-2-one);(Z,3E)-3-(2,2-dimethylpropylidene)-5,6,6-trimethylhept-4-en-2-one
CID 158263341
6,8,8-trimethylnona-2,5-dien-4-one
CID 3024518
(E)-but-2-enoic acid
CID 637090
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
(Z)-5,5,6-trimethylhept-2-en-4-one
CID 138709409

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one (CID 11008539) is (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one is C/C=C/C(=O)/C(C)=C(\C)C(C)(C)C.
What is the InChIKey of (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one?
The InChIKey is KXMQJBRDJIHRIR-XBLVEGMJSA-N. The full InChI is InChI=1S/C12H20O/c1-7-8-11(13)9(2)10(3)12(4,5)6/h7-8H,1-6H3/b8-7+,10-9+.
What are the key properties of (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one?
(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one is sourced from PubChem (CID 11008539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).