4,6-bis(chloromethyl)nonan-5-one

C11H20Cl2O — CID 174329694

IUPAC4,6-bis(chloromethyl)nonan-5-one
SMILESCCCC(CCl)C(=O)C(CCl)CCC
InChIInChI=1S/C11H20Cl2O/c1-3-5-9(7-12)11(14)10(8-13)6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyBDZSWRAEJBLOSB-UHFFFAOYSA-N
MW239.19 g/mol
LogP3.87
Rot. Bonds8

About 4,6-bis(chloromethyl)nonan-5-one

4,6-bis(chloromethyl)nonan-5-one (PubChem CID 174329694) has the molecular formula C11H20Cl2O and a molecular weight of 239.19 g/mol. Its IUPAC name is 4,6-bis(chloromethyl)nonan-5-one.

Molecular Properties

Compound Name4,6-bis(chloromethyl)nonan-5-one
PubChem CID174329694
Molecular FormulaC11H20Cl2O
Molecular Weight239.19 g/mol
Exact Mass238.09
IUPAC Name4,6-bis(chloromethyl)nonan-5-one
SMILESCCCC(CCl)C(=O)C(CCl)CCC
InChIInChI=1S/C11H20Cl2O/c1-3-5-9(7-12)11(14)10(8-13)6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyBDZSWRAEJBLOSB-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 53.87
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

calcium;sodium;hydride;2-propylpentanoic acid
CID 174695828
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027
formic acid;2-propylpentanoic acid
CID 87531584
phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
2-ethylpentanoic acid
CID 30020
2-ethylpentanoic acid
CID 158993232
magnesium bis(2-propylpentanoate)
CID 13327120
2-propylpentanoyl 2-propylpentanoate
CID 10923624
dilithium bis(2-propylpentanoate)
CID 140557398
4-(2-fluoroethyl)-2-methylheptan-3-one
CID 166106889
3-(chloromethyl)hexanoyl chloride
CID 174921831

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(chloromethyl)nonan-5-one?
The IUPAC name of 4,6-bis(chloromethyl)nonan-5-one (CID 174329694) is 4,6-bis(chloromethyl)nonan-5-one.
What is the SMILES notation for 4,6-bis(chloromethyl)nonan-5-one?
The canonical SMILES for 4,6-bis(chloromethyl)nonan-5-one is CCCC(CCl)C(=O)C(CCl)CCC.
What is the InChIKey of 4,6-bis(chloromethyl)nonan-5-one?
The InChIKey is BDZSWRAEJBLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O/c1-3-5-9(7-12)11(14)10(8-13)6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4,6-bis(chloromethyl)nonan-5-one?
4,6-bis(chloromethyl)nonan-5-one has a molecular weight of 239.19 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(chloromethyl)nonan-5-one is sourced from PubChem (CID 174329694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).