ethene;2,2,4-trimethyloctan-3-one

C13H26O — CID 162023724

IUPACethene;2,2,4-trimethyloctan-3-one
SMILESC=C.CCCCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H22O.C2H4/c1-6-7-8-9(2)10(12)11(3,4)5;1-2/h9H,6-8H2,1-5H3;1-2H2
InChIKeyYVBXPGBVZQDHAH-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.23
Rot. Bonds4

About ethene;2,2,4-trimethyloctan-3-one

ethene;2,2,4-trimethyloctan-3-one (PubChem CID 162023724) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is ethene;2,2,4-trimethyloctan-3-one.

Molecular Properties

Compound Nameethene;2,2,4-trimethyloctan-3-one
PubChem CID162023724
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Nameethene;2,2,4-trimethyloctan-3-one
SMILESC=C.CCCCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C11H22O.C2H4/c1-6-7-8-9(2)10(12)11(3,4)5;1-2/h9H,6-8H2,1-5H3;1-2H2
InChIKeyYVBXPGBVZQDHAH-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.23
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-dimethyl-4-octadecyldocosan-3-one
CID 169059642
5,7,7-trimethyloctane-2,6-dione
CID 87142826
(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione
CID 98117104
2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
CID 121009472
2-methylhexanamide
CID 2828737
(2R)-2-methylhexanoate
CID 6999857
2-methyl-N-propan-2-ylhexanamide
CID 19752015
(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen
CID 177241681
ethyl 2-methylhexanoate
CID 12714009
calcium;hydride;2-methylhexanoic acid
CID 173227921
bis(2-methylhexanethioate);nickel(2+)
CID 21499168
copper bis(2-methylhexanoate)
CID 19768945

Frequently Asked Questions

What is the IUPAC name of ethene;2,2,4-trimethyloctan-3-one?
The IUPAC name of ethene;2,2,4-trimethyloctan-3-one (CID 162023724) is ethene;2,2,4-trimethyloctan-3-one.
What is the SMILES notation for ethene;2,2,4-trimethyloctan-3-one?
The canonical SMILES for ethene;2,2,4-trimethyloctan-3-one is C=C.CCCCC(C)C(=O)C(C)(C)C.
What is the InChIKey of ethene;2,2,4-trimethyloctan-3-one?
The InChIKey is YVBXPGBVZQDHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C2H4/c1-6-7-8-9(2)10(12)11(3,4)5;1-2/h9H,6-8H2,1-5H3;1-2H2.
What are the key properties of ethene;2,2,4-trimethyloctan-3-one?
ethene;2,2,4-trimethyloctan-3-one has a molecular weight of 198.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2,2,4-trimethyloctan-3-one is sourced from PubChem (CID 162023724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).