1,1,1,3,3-pentadeuterionon-8-en-2-one

C9H16O — CID 10351822

IUPAC1,1,1,3,3-pentadeuterionon-8-en-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])CCCCC=C
InChIInChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4-8H2,2H3/i2D3,8D2
InChIKeyOIFXLYCBBBXCIB-QCCORQSASA-N
MW145.26 g/mol
LogP2.71
Rot. Bonds7

About 1,1,1,3,3-pentadeuterionon-8-en-2-one

1,1,1,3,3-pentadeuterionon-8-en-2-one (PubChem CID 10351822) has the molecular formula C9H16O and a molecular weight of 145.26 g/mol. Its IUPAC name is 1,1,1,3,3-pentadeuterionon-8-en-2-one.

Molecular Properties

Compound Name1,1,1,3,3-pentadeuterionon-8-en-2-one
PubChem CID10351822
Molecular FormulaC9H16O
Molecular Weight145.26 g/mol
Exact Mass145.15
IUPAC Name1,1,1,3,3-pentadeuterionon-8-en-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])CCCCC=C
InChIInChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4-8H2,2H3/i2D3,8D2
InChIKeyOIFXLYCBBBXCIB-QCCORQSASA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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nonadec-18-enoic acid
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octadec-17-enoic acid
CID 5312444
hept-6-enoic acid;undec-10-enoic acid
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CID 177164421
acetic acid;octadec-1-ene;zinc
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentadeuterionon-8-en-2-one?
The IUPAC name of 1,1,1,3,3-pentadeuterionon-8-en-2-one (CID 10351822) is 1,1,1,3,3-pentadeuterionon-8-en-2-one.
What is the SMILES notation for 1,1,1,3,3-pentadeuterionon-8-en-2-one?
The canonical SMILES for 1,1,1,3,3-pentadeuterionon-8-en-2-one is [2H]C([2H])([2H])C(=O)C([2H])([2H])CCCCC=C.
What is the InChIKey of 1,1,1,3,3-pentadeuterionon-8-en-2-one?
The InChIKey is OIFXLYCBBBXCIB-QCCORQSASA-N. The full InChI is InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4-8H2,2H3/i2D3,8D2.
What are the key properties of 1,1,1,3,3-pentadeuterionon-8-en-2-one?
1,1,1,3,3-pentadeuterionon-8-en-2-one has a molecular weight of 145.26 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentadeuterionon-8-en-2-one is sourced from PubChem (CID 10351822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).