5-acetyloxy-5-chloro-2-methylidenepentanoic acid

C8H11ClO4 — CID 54225361

IUPAC5-acetyloxy-5-chloro-2-methylidenepentanoic acid
SMILESC=C(CCC(Cl)OC(C)=O)C(=O)O
InChIInChI=1S/C8H11ClO4/c1-5(8(11)12)3-4-7(9)13-6(2)10/h7H,1,3-4H2,2H3,(H,11,12)
InChIKeyQFLSEUGSASIAFE-UHFFFAOYSA-N
MW206.62 g/mol
LogP1.54
Rot. Bonds5

About 5-acetyloxy-5-chloro-2-methylidenepentanoic acid

5-acetyloxy-5-chloro-2-methylidenepentanoic acid (PubChem CID 54225361) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is 5-acetyloxy-5-chloro-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-5-chloro-2-methylidenepentanoic acid
PubChem CID54225361
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name5-acetyloxy-5-chloro-2-methylidenepentanoic acid
SMILESC=C(CCC(Cl)OC(C)=O)C(=O)O
InChIInChI=1S/C8H11ClO4/c1-5(8(11)12)3-4-7(9)13-6(2)10/h7H,1,3-4H2,2H3,(H,11,12)
InChIKeyQFLSEUGSASIAFE-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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

5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
5,5-difluoro-2-methylidenepentanoic acid
CID 23143942
2-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113
5-methoxy-2-methylideneheptanoic acid
CID 23448523
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
CID 87787659
5-(diethylamino)-5-ethoxy-2-methylidenepentanoic acid
CID 87188350
6-hydroxy-5-methyl-2-methylideneoctanoic acid
CID 57135378
2-methylidene-7-oxooctanoic acid
CID 87625234
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
1-chloropentyl 2-methylprop-2-enoate
CID 174740582

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-5-chloro-2-methylidenepentanoic acid?
The IUPAC name of 5-acetyloxy-5-chloro-2-methylidenepentanoic acid (CID 54225361) is 5-acetyloxy-5-chloro-2-methylidenepentanoic acid.
What is the SMILES notation for 5-acetyloxy-5-chloro-2-methylidenepentanoic acid?
The canonical SMILES for 5-acetyloxy-5-chloro-2-methylidenepentanoic acid is C=C(CCC(Cl)OC(C)=O)C(=O)O.
What is the InChIKey of 5-acetyloxy-5-chloro-2-methylidenepentanoic acid?
The InChIKey is QFLSEUGSASIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-5(8(11)12)3-4-7(9)13-6(2)10/h7H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 5-acetyloxy-5-chloro-2-methylidenepentanoic acid?
5-acetyloxy-5-chloro-2-methylidenepentanoic acid has a molecular weight of 206.62 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-5-chloro-2-methylidenepentanoic acid is sourced from PubChem (CID 54225361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).