1,1,2-trideuteriooct-1-en-3-one

C8H14O — CID 100991457

IUPAC1,1,2-trideuteriooct-1-en-3-one
SMILES[2H]C([2H])=C([2H])C(=O)CCCCC
InChIInChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3/i2D2,4D
InChIKeyKLTVSWGXIAYTHO-OVLJBECYSA-N
MW129.22 g/mol
LogP2.32
Rot. Bonds5

About 1,1,2-trideuteriooct-1-en-3-one

1,1,2-trideuteriooct-1-en-3-one (PubChem CID 100991457) has the molecular formula C8H14O and a molecular weight of 129.22 g/mol. Its IUPAC name is 1,1,2-trideuteriooct-1-en-3-one.

Molecular Properties

Compound Name1,1,2-trideuteriooct-1-en-3-one
PubChem CID100991457
Molecular FormulaC8H14O
Molecular Weight129.22 g/mol
Exact Mass129.12
IUPAC Name1,1,2-trideuteriooct-1-en-3-one
SMILES[2H]C([2H])=C([2H])C(=O)CCCCC
InChIInChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3/i2D2,4D
InChIKeyKLTVSWGXIAYTHO-OVLJBECYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
(E)-1-hydroxynonadec-2-en-4-one
CID 6366716
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-decanoyldecanamide
CID 87914075
octa-1,2-dien-4-one
CID 11194330
(E)-1-bromooct-1-en-3-one
CID 11790338
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trideuteriooct-1-en-3-one?
The IUPAC name of 1,1,2-trideuteriooct-1-en-3-one (CID 100991457) is 1,1,2-trideuteriooct-1-en-3-one.
What is the SMILES notation for 1,1,2-trideuteriooct-1-en-3-one?
The canonical SMILES for 1,1,2-trideuteriooct-1-en-3-one is [2H]C([2H])=C([2H])C(=O)CCCCC.
What is the InChIKey of 1,1,2-trideuteriooct-1-en-3-one?
The InChIKey is KLTVSWGXIAYTHO-OVLJBECYSA-N. The full InChI is InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3/i2D2,4D.
What are the key properties of 1,1,2-trideuteriooct-1-en-3-one?
1,1,2-trideuteriooct-1-en-3-one has a molecular weight of 129.22 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trideuteriooct-1-en-3-one is sourced from PubChem (CID 100991457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).