methyl 4-chloro-2-methylidenebutanoate

C6H9ClO2 — CID 20526497

IUPACmethyl 4-chloro-2-methylidenebutanoate
SMILESC=C(CCCl)C(=O)OC
InChIInChI=1S/C6H9ClO2/c1-5(3-4-7)6(8)9-2/h1,3-4H2,2H3
InChIKeyFEIVRLYNLHSFGQ-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About methyl 4-chloro-2-methylidenebutanoate

methyl 4-chloro-2-methylidenebutanoate (PubChem CID 20526497) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is methyl 4-chloro-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methylidenebutanoate
PubChem CID20526497
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Namemethyl 4-chloro-2-methylidenebutanoate
SMILESC=C(CCCl)C(=O)OC
InChIInChI=1S/C6H9ClO2/c1-5(3-4-7)6(8)9-2/h1,3-4H2,2H3
InChIKeyFEIVRLYNLHSFGQ-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-methylidenebutanoate?
The IUPAC name of methyl 4-chloro-2-methylidenebutanoate (CID 20526497) is methyl 4-chloro-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-chloro-2-methylidenebutanoate?
The canonical SMILES for methyl 4-chloro-2-methylidenebutanoate is C=C(CCCl)C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-methylidenebutanoate?
The InChIKey is FEIVRLYNLHSFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-5(3-4-7)6(8)9-2/h1,3-4H2,2H3.
What are the key properties of methyl 4-chloro-2-methylidenebutanoate?
methyl 4-chloro-2-methylidenebutanoate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-methylidenebutanoate is sourced from PubChem (CID 20526497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).