2,2,4-trimethylhept-6-en-3-one

C10H18O — CID 130027108

IUPAC2,2,4-trimethylhept-6-en-3-one
SMILESC=CCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-7-8(2)9(11)10(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyUJPIBIPROMCBSB-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds3

About 2,2,4-trimethylhept-6-en-3-one

2,2,4-trimethylhept-6-en-3-one (PubChem CID 130027108) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,2,4-trimethylhept-6-en-3-one.

Molecular Properties

Compound Name2,2,4-trimethylhept-6-en-3-one
PubChem CID130027108
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,2,4-trimethylhept-6-en-3-one
SMILESC=CCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-7-8(2)9(11)10(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyUJPIBIPROMCBSB-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
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

2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one
CID 141425986
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
2,2,4,5,6-pentamethyl-3-oxonon-8-enal
CID 20767031
2-methyl-N,N-di(propan-2-yl)pent-4-enamide
CID 13197575
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
5-(6,6-dimethyl-5-oxohept-1-en-4-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 89166063
7-ethenyl-2,2,9,9-tetramethyldec-4-ene-3,8-dione
CID 71386545
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
5,7,7-trimethyloctane-2,6-dione
CID 87142826
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
2,5-dimethyloct-7-enoic acid
CID 155168749

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylhept-6-en-3-one?
The IUPAC name of 2,2,4-trimethylhept-6-en-3-one (CID 130027108) is 2,2,4-trimethylhept-6-en-3-one.
What is the SMILES notation for 2,2,4-trimethylhept-6-en-3-one?
The canonical SMILES for 2,2,4-trimethylhept-6-en-3-one is C=CCC(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethylhept-6-en-3-one?
The InChIKey is UJPIBIPROMCBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-6-7-8(2)9(11)10(3,4)5/h6,8H,1,7H2,2-5H3.
What are the key properties of 2,2,4-trimethylhept-6-en-3-one?
2,2,4-trimethylhept-6-en-3-one has a molecular weight of 154.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylhept-6-en-3-one is sourced from PubChem (CID 130027108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).