methyl 2-methylpent-4-enoate;dihydrochloride

C7H14Cl2O2 — CID 174821172

IUPACmethyl 2-methylpent-4-enoate;dihydrochloride
SMILESC=CCC(C)C(=O)OC.Cl.Cl
InChIInChI=1S/C7H12O2.2ClH/c1-4-5-6(2)7(8)9-3;;/h4,6H,1,5H2,2-3H3;2*1H
InChIKeyPOCNEADIINQDEU-UHFFFAOYSA-N
MW201.09 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-methylpent-4-enoate;dihydrochloride

methyl 2-methylpent-4-enoate;dihydrochloride (PubChem CID 174821172) has the molecular formula C7H14Cl2O2 and a molecular weight of 201.09 g/mol. Its IUPAC name is methyl 2-methylpent-4-enoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-methylpent-4-enoate;dihydrochloride
PubChem CID174821172
Molecular FormulaC7H14Cl2O2
Molecular Weight201.09 g/mol
Exact Mass200.04
IUPAC Namemethyl 2-methylpent-4-enoate;dihydrochloride
SMILESC=CCC(C)C(=O)OC.Cl.Cl
InChIInChI=1S/C7H12O2.2ClH/c1-4-5-6(2)7(8)9-3;;/h4,6H,1,5H2,2-3H3;2*1H
InChIKeyPOCNEADIINQDEU-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.09
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpent-4-enoate;dihydrochloride?
The IUPAC name of methyl 2-methylpent-4-enoate;dihydrochloride (CID 174821172) is methyl 2-methylpent-4-enoate;dihydrochloride.
What is the SMILES notation for methyl 2-methylpent-4-enoate;dihydrochloride?
The canonical SMILES for methyl 2-methylpent-4-enoate;dihydrochloride is C=CCC(C)C(=O)OC.Cl.Cl.
What is the InChIKey of methyl 2-methylpent-4-enoate;dihydrochloride?
The InChIKey is POCNEADIINQDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.2ClH/c1-4-5-6(2)7(8)9-3;;/h4,6H,1,5H2,2-3H3;2*1H.
What are the key properties of methyl 2-methylpent-4-enoate;dihydrochloride?
methyl 2-methylpent-4-enoate;dihydrochloride has a molecular weight of 201.09 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpent-4-enoate;dihydrochloride is sourced from PubChem (CID 174821172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).