3,4,4-trideuterio-3-propylhexan-2-one

C9H18O — CID 87158687

IUPAC3,4,4-trideuterio-3-propylhexan-2-one
SMILES[2H]C([2H])(CC)C([2H])(CCC)C(C)=O
InChIInChI=1S/C9H18O/c1-4-6-9(7-5-2)8(3)10/h9H,4-7H2,1-3H3/i6D2,9D
InChIKeyRXFAGYKLLRXFDX-JGRCALCDSA-N
MW145.26 g/mol
LogP2.79
Rot. Bonds5

About 3,4,4-trideuterio-3-propylhexan-2-one

3,4,4-trideuterio-3-propylhexan-2-one (PubChem CID 87158687) has the molecular formula C9H18O and a molecular weight of 145.26 g/mol. Its IUPAC name is 3,4,4-trideuterio-3-propylhexan-2-one.

Molecular Properties

Compound Name3,4,4-trideuterio-3-propylhexan-2-one
PubChem CID87158687
Molecular FormulaC9H18O
Molecular Weight145.26 g/mol
Exact Mass145.15
IUPAC Name3,4,4-trideuterio-3-propylhexan-2-one
SMILES[2H]C([2H])(CC)C([2H])(CCC)C(C)=O
InChIInChI=1S/C9H18O/c1-4-6-9(7-5-2)8(3)10/h9H,4-7H2,1-3H3/i6D2,9D
InChIKeyRXFAGYKLLRXFDX-JGRCALCDSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxyhexan-2-one
CID 15525237
3-deuteriobutan-2-one
CID 159540848
(3S)-3-amino-3,4,4-trideuteriopentan-2-one
CID 58415750
3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate
CID 172875389
2,4,4-trideuterio-2-(2,2-dideuteriopropyl)pentanoic acid
CID 46832539
acetic acid;deuteriomethane;2-methylpentane
CID 158669064
3-hydroxy-4-methylheptan-2-one
CID 45085736
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
4,4-dideuterio-3-hydroxy-2-oxohexanoic acid
CID 172710843
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trideuterio-3-propylhexan-2-one?
The IUPAC name of 3,4,4-trideuterio-3-propylhexan-2-one (CID 87158687) is 3,4,4-trideuterio-3-propylhexan-2-one.
What is the SMILES notation for 3,4,4-trideuterio-3-propylhexan-2-one?
The canonical SMILES for 3,4,4-trideuterio-3-propylhexan-2-one is [2H]C([2H])(CC)C([2H])(CCC)C(C)=O.
What is the InChIKey of 3,4,4-trideuterio-3-propylhexan-2-one?
The InChIKey is RXFAGYKLLRXFDX-JGRCALCDSA-N. The full InChI is InChI=1S/C9H18O/c1-4-6-9(7-5-2)8(3)10/h9H,4-7H2,1-3H3/i6D2,9D.
What are the key properties of 3,4,4-trideuterio-3-propylhexan-2-one?
3,4,4-trideuterio-3-propylhexan-2-one has a molecular weight of 145.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trideuterio-3-propylhexan-2-one is sourced from PubChem (CID 87158687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).