ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate

C13H19ClO3 — CID 11288395

IUPACethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
SMILESCCOC(=O)C(C)(CCCCC#CCl)C(C)=O
InChIInChI=1S/C13H19ClO3/c1-4-17-12(16)13(3,11(2)15)9-7-5-6-8-10-14/h4-7,9H2,1-3H3
InChIKeyWCLKIQRHDLDYJS-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate

ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate (PubChem CID 11288395) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
PubChem CID11288395
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
SMILESCCOC(=O)C(C)(CCCCC#CCl)C(C)=O
InChIInChI=1S/C13H19ClO3/c1-4-17-12(16)13(3,11(2)15)9-7-5-6-8-10-14/h4-7,9H2,1-3H3
InChIKeyWCLKIQRHDLDYJS-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate?
The IUPAC name of ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate (CID 11288395) is ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate.
What is the SMILES notation for ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate?
The canonical SMILES for ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate is CCOC(=O)C(C)(CCCCC#CCl)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate?
The InChIKey is WCLKIQRHDLDYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-4-17-12(16)13(3,11(2)15)9-7-5-6-8-10-14/h4-7,9H2,1-3H3.
What are the key properties of ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate?
ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate has a molecular weight of 258.74 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate is sourced from PubChem (CID 11288395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).