6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one

C6H11ClO — CID 58172383

IUPAC6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one
SMILES[2H]C([2H])(Cl)C([2H])([2H])C([2H])([2H])C([2H])([2H])C(C)=O
InChIInChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3/i2D2,3D2,4D2,5D2
InChIKeyCMDIDTNMHQUVPE-UDCOFZOWSA-N
MW142.65 g/mol
LogP1.98
Rot. Bonds4

About 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one

6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one (PubChem CID 58172383) has the molecular formula C6H11ClO and a molecular weight of 142.65 g/mol. Its IUPAC name is 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one.

Molecular Properties

Compound Name6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one
PubChem CID58172383
Molecular FormulaC6H11ClO
Molecular Weight142.65 g/mol
Exact Mass142.10
IUPAC Name6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one
SMILES[2H]C([2H])(Cl)C([2H])([2H])C([2H])([2H])C([2H])([2H])C(C)=O
InChIInChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3/i2D2,3D2,4D2,5D2
InChIKeyCMDIDTNMHQUVPE-UDCOFZOWSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.65
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
CID 132990720
3-deuteriobutan-2-one
CID 159540848
3,3,4,4-tetradeuterio-5-methylhexan-2-one
CID 158019500
3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride
CID 126655605
3-deuteriobutan-2-one;propane
CID 158792015
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
dichloromethane;palladium(2+);diacetate
CID 175069770
1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea
CID 169436775
acetic acid;(dichloromethane);methanol
CID 173388034
acetyl chloride;1,2-dichloroethane
CID 159411616
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
acetic acid;2-chloroacetic acid
CID 87108271

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one?
The IUPAC name of 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one (CID 58172383) is 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one.
What is the SMILES notation for 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one?
The canonical SMILES for 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one is [2H]C([2H])(Cl)C([2H])([2H])C([2H])([2H])C([2H])([2H])C(C)=O.
What is the InChIKey of 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one?
The InChIKey is CMDIDTNMHQUVPE-UDCOFZOWSA-N. The full InChI is InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3/i2D2,3D2,4D2,5D2.
What are the key properties of 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one?
6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one has a molecular weight of 142.65 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one is sourced from PubChem (CID 58172383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).