acetyl 2-chloro-2-ethylhexaneperoxoate

C10H17ClO4 — CID 20558305

IUPACacetyl 2-chloro-2-ethylhexaneperoxoate
SMILESCCCCC(Cl)(CC)C(=O)OOC(C)=O
InChIInChI=1S/C10H17ClO4/c1-4-6-7-10(11,5-2)9(13)15-14-8(3)12/h4-7H2,1-3H3
InChIKeyMDMWOVSIVYSRGU-UHFFFAOYSA-N
MW236.69 g/mol
LogP2.59
Rot. Bonds5

About acetyl 2-chloro-2-ethylhexaneperoxoate

acetyl 2-chloro-2-ethylhexaneperoxoate (PubChem CID 20558305) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is acetyl 2-chloro-2-ethylhexaneperoxoate.

Molecular Properties

Compound Nameacetyl 2-chloro-2-ethylhexaneperoxoate
PubChem CID20558305
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Nameacetyl 2-chloro-2-ethylhexaneperoxoate
SMILESCCCCC(Cl)(CC)C(=O)OOC(C)=O
InChIInChI=1S/C10H17ClO4/c1-4-6-7-10(11,5-2)9(13)15-14-8(3)12/h4-7H2,1-3H3
InChIKeyMDMWOVSIVYSRGU-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-chlorohexanoic acid
CID 178066863
2-chloro-2-ethylheptanoic acid
CID 178066916
acetyl 2,2-dimethylbutaneperoxoate
CID 134215753
3-chlorooctan-3-yl acetate
CID 142628570
ethyl 2,2-dichlorohexanoate
CID 24975968
sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate
CID 23668136
tert-butyl ethaneperoxoate;hexane
CID 175444597
(2-ethyl-2-methylhexyl) acetate
CID 90020501
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
2,2-dichlorohexanoyl chloride
CID 20509297
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612

Frequently Asked Questions

What is the IUPAC name of acetyl 2-chloro-2-ethylhexaneperoxoate?
The IUPAC name of acetyl 2-chloro-2-ethylhexaneperoxoate (CID 20558305) is acetyl 2-chloro-2-ethylhexaneperoxoate.
What is the SMILES notation for acetyl 2-chloro-2-ethylhexaneperoxoate?
The canonical SMILES for acetyl 2-chloro-2-ethylhexaneperoxoate is CCCCC(Cl)(CC)C(=O)OOC(C)=O.
What is the InChIKey of acetyl 2-chloro-2-ethylhexaneperoxoate?
The InChIKey is MDMWOVSIVYSRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-4-6-7-10(11,5-2)9(13)15-14-8(3)12/h4-7H2,1-3H3.
What are the key properties of acetyl 2-chloro-2-ethylhexaneperoxoate?
acetyl 2-chloro-2-ethylhexaneperoxoate has a molecular weight of 236.69 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-chloro-2-ethylhexaneperoxoate is sourced from PubChem (CID 20558305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).