5-methylhex-1-en-3-yl 2,2-dichloroacetate

C9H14Cl2O2 — CID 102323553

IUPAC5-methylhex-1-en-3-yl 2,2-dichloroacetate
SMILESC=CC(CC(C)C)OC(=O)C(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-4-7(5-6(2)3)13-9(12)8(10)11/h4,6-8H,1,5H2,2-3H3
InChIKeyGJQUCRFBMFRXIO-UHFFFAOYSA-N
MW225.11 g/mol
LogP2.93
Rot. Bonds5

About 5-methylhex-1-en-3-yl 2,2-dichloroacetate

5-methylhex-1-en-3-yl 2,2-dichloroacetate (PubChem CID 102323553) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is 5-methylhex-1-en-3-yl 2,2-dichloroacetate.

Molecular Properties

Compound Name5-methylhex-1-en-3-yl 2,2-dichloroacetate
PubChem CID102323553
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Name5-methylhex-1-en-3-yl 2,2-dichloroacetate
SMILESC=CC(CC(C)C)OC(=O)C(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-4-7(5-6(2)3)13-9(12)8(10)11/h4,6-8H,1,5H2,2-3H3
InChIKeyGJQUCRFBMFRXIO-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-1-en-3-yl 2,2-dichloroacetate?
The IUPAC name of 5-methylhex-1-en-3-yl 2,2-dichloroacetate (CID 102323553) is 5-methylhex-1-en-3-yl 2,2-dichloroacetate.
What is the SMILES notation for 5-methylhex-1-en-3-yl 2,2-dichloroacetate?
The canonical SMILES for 5-methylhex-1-en-3-yl 2,2-dichloroacetate is C=CC(CC(C)C)OC(=O)C(Cl)Cl.
What is the InChIKey of 5-methylhex-1-en-3-yl 2,2-dichloroacetate?
The InChIKey is GJQUCRFBMFRXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-4-7(5-6(2)3)13-9(12)8(10)11/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 5-methylhex-1-en-3-yl 2,2-dichloroacetate?
5-methylhex-1-en-3-yl 2,2-dichloroacetate has a molecular weight of 225.11 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-1-en-3-yl 2,2-dichloroacetate is sourced from PubChem (CID 102323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).