(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one

C16H30O2 — CID 161014897

IUPAC(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
SMILESCC(C)/C=C/C(=O)C(C)C.CC(C)C(=O)C(C)C
InChIInChI=1S/C9H16O.C7H14O/c1-7(2)5-6-9(10)8(3)4;1-5(2)7(8)6(3)4/h5-8H,1-4H3;5-6H,1-4H3/b6-5+;
InChIKeyTXPDTMJGJBWZSP-IPZCTEOASA-N
MW254.41 g/mol
LogP4.29
Rot. Bonds5

About (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one

(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one (PubChem CID 161014897) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
PubChem CID161014897
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
SMILESCC(C)/C=C/C(=O)C(C)C.CC(C)C(=O)C(C)C
InChIInChI=1S/C9H16O.C7H14O/c1-7(2)5-6-9(10)8(3)4;1-5(2)7(8)6(3)4/h5-8H,1-4H3;5-6H,1-4H3/b6-5+;
InChIKeyTXPDTMJGJBWZSP-IPZCTEOASA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-fluoro-6-hydroxy-2-methylhex-4-en-3-one
CID 167020829
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
acetic acid;2,4-dimethylpentan-3-one
CID 87250045
(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
CID 171377981
(E)-10-hydroxy-2,6-dimethyldec-3-en-5-one
CID 10352717
(E)-4-methyl-1-methylsulfonylpent-1-en-3-one
CID 165384333
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
[(3E,5Z)-2,7-dimethylocta-3,5-dien-4-yl]urea
CID 138496323
(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one
CID 161308109

Frequently Asked Questions

What is the IUPAC name of (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one?
The IUPAC name of (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one (CID 161014897) is (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one.
What is the SMILES notation for (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one?
The canonical SMILES for (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one is CC(C)/C=C/C(=O)C(C)C.CC(C)C(=O)C(C)C.
What is the InChIKey of (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one?
The InChIKey is TXPDTMJGJBWZSP-IPZCTEOASA-N. The full InChI is InChI=1S/C9H16O.C7H14O/c1-7(2)5-6-9(10)8(3)4;1-5(2)7(8)6(3)4/h5-8H,1-4H3;5-6H,1-4H3/b6-5+;.
What are the key properties of (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one?
(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one has a molecular weight of 254.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one is sourced from PubChem (CID 161014897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).