(1,1-dichloro-4-methylpent-3-en-2-yl) propanoate

C9H14Cl2O2 — CID 54422197

IUPAC(1,1-dichloro-4-methylpent-3-en-2-yl) propanoate
SMILESCCC(=O)OC(C=C(C)C)C(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-4-8(12)13-7(9(10)11)5-6(2)3/h5,7,9H,4H2,1-3H3
InChIKeyWBPHUAWHPZLSQO-UHFFFAOYSA-N
MW225.11 g/mol
LogP3.08
Rot. Bonds4

About (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate

(1,1-dichloro-4-methylpent-3-en-2-yl) propanoate (PubChem CID 54422197) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate.

Molecular Properties

Compound Name(1,1-dichloro-4-methylpent-3-en-2-yl) propanoate
PubChem CID54422197
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Name(1,1-dichloro-4-methylpent-3-en-2-yl) propanoate
SMILESCCC(=O)OC(C=C(C)C)C(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-4-8(12)13-7(9(10)11)5-6(2)3/h5,7,9H,4H2,1-3H3
InChIKeyWBPHUAWHPZLSQO-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 53.08
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 (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate?
The IUPAC name of (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate (CID 54422197) is (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate.
What is the SMILES notation for (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate?
The canonical SMILES for (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate is CCC(=O)OC(C=C(C)C)C(Cl)Cl.
What is the InChIKey of (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate?
The InChIKey is WBPHUAWHPZLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-4-8(12)13-7(9(10)11)5-6(2)3/h5,7,9H,4H2,1-3H3.
What are the key properties of (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate?
(1,1-dichloro-4-methylpent-3-en-2-yl) propanoate has a molecular weight of 225.11 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-4-methylpent-3-en-2-yl) propanoate is sourced from PubChem (CID 54422197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).