1-chloropentane;4-ethyl-2-methylcyclopentan-1-one

C13H25ClO — CID 174399019

IUPAC1-chloropentane;4-ethyl-2-methylcyclopentan-1-one
SMILESCCC1CC(=O)C(C)C1.CCCCCCl
InChIInChI=1S/C8H14O.C5H11Cl/c1-3-7-4-6(2)8(9)5-7;1-2-3-4-5-6/h6-7H,3-5H2,1-2H3;2-5H2,1H3
InChIKeyMXHMYOYXTJUYKB-UHFFFAOYSA-N
MW232.79 g/mol
LogP4.43
Rot. Bonds4

About 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one

1-chloropentane;4-ethyl-2-methylcyclopentan-1-one (PubChem CID 174399019) has the molecular formula C13H25ClO and a molecular weight of 232.79 g/mol. Its IUPAC name is 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name1-chloropentane;4-ethyl-2-methylcyclopentan-1-one
PubChem CID174399019
Molecular FormulaC13H25ClO
Molecular Weight232.79 g/mol
Exact Mass232.16
IUPAC Name1-chloropentane;4-ethyl-2-methylcyclopentan-1-one
SMILESCCC1CC(=O)C(C)C1.CCCCCCl
InChIInChI=1S/C8H14O.C5H11Cl/c1-3-7-4-6(2)8(9)5-7;1-2-3-4-5-6/h6-7H,3-5H2,1-2H3;2-5H2,1H3
InChIKeyMXHMYOYXTJUYKB-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.79
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[[(1S)-3-methyl-4-oxocyclopentyl]methyl]azanium iodide
CID 118719154
1-chloropentane;oxozinc
CID 175453062
1-chloropentane;cyclooctane
CID 174650189
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;ethane
CID 175284520
1-chloropentane;pentadecane
CID 174295582
4-ethyl-1-methyl-2-methylidenecyclopentane
CID 149065726
1-chloropentane;methylphosphane
CID 174465004
CID 87162953
CID 87162953

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one?
The IUPAC name of 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one (CID 174399019) is 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one.
What is the SMILES notation for 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one?
The canonical SMILES for 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one is CCC1CC(=O)C(C)C1.CCCCCCl.
What is the InChIKey of 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one?
The InChIKey is MXHMYOYXTJUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C5H11Cl/c1-3-7-4-6(2)8(9)5-7;1-2-3-4-5-6/h6-7H,3-5H2,1-2H3;2-5H2,1H3.
What are the key properties of 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one?
1-chloropentane;4-ethyl-2-methylcyclopentan-1-one has a molecular weight of 232.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;4-ethyl-2-methylcyclopentan-1-one is sourced from PubChem (CID 174399019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).