acetyl acetate;1-chloropentane

C9H17ClO3 — CID 174369574

IUPACacetyl acetate;1-chloropentane
SMILESCC(=O)OC(C)=O.CCCCCCl
InChIInChI=1S/C5H11Cl.C4H6O3/c1-2-3-4-5-6;1-3(5)7-4(2)6/h2-5H2,1H3;1-2H3
InChIKeyMEBQXSRLXZZFFE-UHFFFAOYSA-N
MW208.68 g/mol
LogP2.51
Rot. Bonds3

About acetyl acetate;1-chloropentane

acetyl acetate;1-chloropentane (PubChem CID 174369574) has the molecular formula C9H17ClO3 and a molecular weight of 208.68 g/mol. Its IUPAC name is acetyl acetate;1-chloropentane.

Molecular Properties

Compound Nameacetyl acetate;1-chloropentane
PubChem CID174369574
Molecular FormulaC9H17ClO3
Molecular Weight208.68 g/mol
Exact Mass208.09
IUPAC Nameacetyl acetate;1-chloropentane
SMILESCC(=O)OC(C)=O.CCCCCCl
InChIInChI=1S/C5H11Cl.C4H6O3/c1-2-3-4-5-6;1-3(5)7-4(2)6/h2-5H2,1H3;1-2H3
InChIKeyMEBQXSRLXZZFFE-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-chloropentane;propan-2-one
CID 174417344
acetyl acetate;1,2-dichloroethane
CID 161071038
butanoyl butanoate;1-chloropentane
CID 174886671
acetic acid;1-chlorobutane
CID 88522139
1-chloropentane;oxozinc
CID 175453062
1-chloropentane;ethane
CID 175284520
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582
12-chlorododecan-6-one
CID 162712835

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-chloropentane?
The IUPAC name of acetyl acetate;1-chloropentane (CID 174369574) is acetyl acetate;1-chloropentane.
What is the SMILES notation for acetyl acetate;1-chloropentane?
The canonical SMILES for acetyl acetate;1-chloropentane is CC(=O)OC(C)=O.CCCCCCl.
What is the InChIKey of acetyl acetate;1-chloropentane?
The InChIKey is MEBQXSRLXZZFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl.C4H6O3/c1-2-3-4-5-6;1-3(5)7-4(2)6/h2-5H2,1H3;1-2H3.
What are the key properties of acetyl acetate;1-chloropentane?
acetyl acetate;1-chloropentane has a molecular weight of 208.68 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-chloropentane is sourced from PubChem (CID 174369574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).