3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid

C8H11ClO4 — CID 88779410

IUPAC3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)OC(=O)CCl
InChIInChI=1S/C8H11ClO4/c1-3-6(5(2)8(11)12)13-7(10)4-9/h6H,2-4H2,1H3,(H,11,12)
InChIKeyIOFCUKBGAWDDQX-UHFFFAOYSA-N
MW206.62 g/mol
LogP1.19
Rot. Bonds5

About 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid

3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid (PubChem CID 88779410) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
PubChem CID88779410
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(CC)OC(=O)CCl
InChIInChI=1S/C8H11ClO4/c1-3-6(5(2)8(11)12)13-7(10)4-9/h6H,2-4H2,1H3,(H,11,12)
InChIKeyIOFCUKBGAWDDQX-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxyprop-2-enoxy)-2-methylidenepentanoic acid
CID 87285771
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
1-(2-ethoxyethoxy)ethyl 2-chloroacetate
CID 22156367
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-amino-2-methylidenepentanoic acid
CID 23312012
(2S)-2-(2-chloroethoxy)butanoic acid
CID 97304350
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
3-carbamoyl-2-methylidenepentanoic acid
CID 54049539
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
CID 10489613

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid?
The IUPAC name of 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid (CID 88779410) is 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid.
What is the SMILES notation for 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid?
The canonical SMILES for 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid is C=C(C(=O)O)C(CC)OC(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid?
The InChIKey is IOFCUKBGAWDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-3-6(5(2)8(11)12)13-7(10)4-9/h6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid?
3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid has a molecular weight of 206.62 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid is sourced from PubChem (CID 88779410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).