2-methyloct-5-yn-4-yl 2,2-dichloroacetate

C11H16Cl2O2 — CID 531234

IUPAC2-methyloct-5-yn-4-yl 2,2-dichloroacetate
SMILESCCC#CC(CC(C)C)OC(=O)C(Cl)Cl
InChIInChI=1S/C11H16Cl2O2/c1-4-5-6-9(7-8(2)3)15-11(14)10(12)13/h8-10H,4,7H2,1-3H3
InChIKeyAHCSRIQXLAZANZ-UHFFFAOYSA-N
MW251.15 g/mol
LogP3.16
Rot. Bonds4

About 2-methyloct-5-yn-4-yl 2,2-dichloroacetate

2-methyloct-5-yn-4-yl 2,2-dichloroacetate (PubChem CID 531234) has the molecular formula C11H16Cl2O2 and a molecular weight of 251.15 g/mol. Its IUPAC name is 2-methyloct-5-yn-4-yl 2,2-dichloroacetate.

Molecular Properties

Compound Name2-methyloct-5-yn-4-yl 2,2-dichloroacetate
PubChem CID531234
Molecular FormulaC11H16Cl2O2
Molecular Weight251.15 g/mol
Exact Mass250.05
IUPAC Name2-methyloct-5-yn-4-yl 2,2-dichloroacetate
SMILESCCC#CC(CC(C)C)OC(=O)C(Cl)Cl
InChIInChI=1S/C11H16Cl2O2/c1-4-5-6-9(7-8(2)3)15-11(14)10(12)13/h8-10H,4,7H2,1-3H3
InChIKeyAHCSRIQXLAZANZ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyloct-5-yn-4-yl 2,2-dichloroacetate?
The IUPAC name of 2-methyloct-5-yn-4-yl 2,2-dichloroacetate (CID 531234) is 2-methyloct-5-yn-4-yl 2,2-dichloroacetate.
What is the SMILES notation for 2-methyloct-5-yn-4-yl 2,2-dichloroacetate?
The canonical SMILES for 2-methyloct-5-yn-4-yl 2,2-dichloroacetate is CCC#CC(CC(C)C)OC(=O)C(Cl)Cl.
What is the InChIKey of 2-methyloct-5-yn-4-yl 2,2-dichloroacetate?
The InChIKey is AHCSRIQXLAZANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2O2/c1-4-5-6-9(7-8(2)3)15-11(14)10(12)13/h8-10H,4,7H2,1-3H3.
What are the key properties of 2-methyloct-5-yn-4-yl 2,2-dichloroacetate?
2-methyloct-5-yn-4-yl 2,2-dichloroacetate has a molecular weight of 251.15 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-5-yn-4-yl 2,2-dichloroacetate is sourced from PubChem (CID 531234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).