1-chloropentane;propan-2-one

C8H17ClO — CID 174417344

IUPAC1-chloropentane;propan-2-one
SMILESCC(C)=O.CCCCCCl
InChIInChI=1S/C5H11Cl.C3H6O/c1-2-3-4-5-6;1-3(2)4/h2-5H2,1H3;1-2H3
InChIKeyPMDSUJPSZITHTI-UHFFFAOYSA-N
MW164.68 g/mol
LogP3.01
Rot. Bonds3

About 1-chloropentane;propan-2-one

1-chloropentane;propan-2-one (PubChem CID 174417344) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is 1-chloropentane;propan-2-one.

Molecular Properties

Compound Name1-chloropentane;propan-2-one
PubChem CID174417344
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name1-chloropentane;propan-2-one
SMILESCC(C)=O.CCCCCCl
InChIInChI=1S/C5H11Cl.C3H6O/c1-2-3-4-5-6;1-3(2)4/h2-5H2,1H3;1-2H3
InChIKeyPMDSUJPSZITHTI-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 53.01
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

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1-chloropentadecane
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CID 174427484
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CID 174937871
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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;propan-2-one?
The IUPAC name of 1-chloropentane;propan-2-one (CID 174417344) is 1-chloropentane;propan-2-one.
What is the SMILES notation for 1-chloropentane;propan-2-one?
The canonical SMILES for 1-chloropentane;propan-2-one is CC(C)=O.CCCCCCl.
What is the InChIKey of 1-chloropentane;propan-2-one?
The InChIKey is PMDSUJPSZITHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.C3H6O/c1-2-3-4-5-6;1-3(2)4/h2-5H2,1H3;1-2H3.
What are the key properties of 1-chloropentane;propan-2-one?
1-chloropentane;propan-2-one has a molecular weight of 164.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;propan-2-one is sourced from PubChem (CID 174417344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).