(E)-4,6,6-trimethylhept-4-en-2-one

C10H18O — CID 12956011

IUPAC(E)-4,6,6-trimethylhept-4-en-2-one
SMILESCC(=O)C/C(C)=C/C(C)(C)C
InChIInChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h7H,6H2,1-5H3/b8-7+
InChIKeyANFMPOPJMRMVEA-BQYQJAHWSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds2

About (E)-4,6,6-trimethylhept-4-en-2-one

(E)-4,6,6-trimethylhept-4-en-2-one (PubChem CID 12956011) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (E)-4,6,6-trimethylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-4,6,6-trimethylhept-4-en-2-one
PubChem CID12956011
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(E)-4,6,6-trimethylhept-4-en-2-one
SMILESCC(=O)C/C(C)=C/C(C)(C)C
InChIInChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h7H,6H2,1-5H3/b8-7+
InChIKeyANFMPOPJMRMVEA-BQYQJAHWSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
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

2,4,4-trimethylpent-2-en-1-amine
CID 79330157
(E)-2,2,4-trimethylhex-3-ene
CID 5365974
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
Lithium pentane-2,4-dione
CID 86735745
(E)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-one
CID 121003101
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
potassium pentane-2,4-dione
CID 19762724
barium(2+);pentane-2,4-dione
CID 23298949
CID 15855332
CID 15855332

Frequently Asked Questions

What is the IUPAC name of (E)-4,6,6-trimethylhept-4-en-2-one?
The IUPAC name of (E)-4,6,6-trimethylhept-4-en-2-one (CID 12956011) is (E)-4,6,6-trimethylhept-4-en-2-one.
What is the SMILES notation for (E)-4,6,6-trimethylhept-4-en-2-one?
The canonical SMILES for (E)-4,6,6-trimethylhept-4-en-2-one is CC(=O)C/C(C)=C/C(C)(C)C.
What is the InChIKey of (E)-4,6,6-trimethylhept-4-en-2-one?
The InChIKey is ANFMPOPJMRMVEA-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h7H,6H2,1-5H3/b8-7+.
What are the key properties of (E)-4,6,6-trimethylhept-4-en-2-one?
(E)-4,6,6-trimethylhept-4-en-2-one has a molecular weight of 154.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,6,6-trimethylhept-4-en-2-one is sourced from PubChem (CID 12956011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).