3-chloro-3-hydroxy-2-methylidenepentanoic acid

C6H9ClO3 — CID 23500944

IUPAC3-chloro-3-hydroxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(O)(Cl)CC
InChIInChI=1S/C6H9ClO3/c1-3-6(7,10)4(2)5(8)9/h10H,2-3H2,1H3,(H,8,9)
InChIKeyNCBPOYUWRZBZHD-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.96
Rot. Bonds3

About 3-chloro-3-hydroxy-2-methylidenepentanoic acid

3-chloro-3-hydroxy-2-methylidenepentanoic acid (PubChem CID 23500944) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 3-chloro-3-hydroxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-chloro-3-hydroxy-2-methylidenepentanoic acid
PubChem CID23500944
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name3-chloro-3-hydroxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(O)(Cl)CC
InChIInChI=1S/C6H9ClO3/c1-3-6(7,10)4(2)5(8)9/h10H,2-3H2,1H3,(H,8,9)
InChIKeyNCBPOYUWRZBZHD-UHFFFAOYSA-N
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.96
H-Bond Donors ≤ 52
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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Related Compounds

3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
3-(dimethylamino)-3-methyl-2-methylidenepentanoic acid
CID 54416326
3,3-diethoxy-2-methylidenepentanoic acid
CID 87403796
3-amino-3-ethyl-2-methylidenehexanoic acid
CID 174850804
1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid
CID 173268787
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
5-amino-3,3-dimethyl-2-methylidenepentanoic acid;chloromethane
CID 87121866
3-butoxy-3-ethyl-2-methylidenepentanoic acid
CID 87115747
4,4-diethyl-2-methylidenehexanoic acid
CID 87644977
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
carbamic acid;formaldehyde;propane-1,1,1-triol
CID 173133385

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-hydroxy-2-methylidenepentanoic acid?
The IUPAC name of 3-chloro-3-hydroxy-2-methylidenepentanoic acid (CID 23500944) is 3-chloro-3-hydroxy-2-methylidenepentanoic acid.
What is the SMILES notation for 3-chloro-3-hydroxy-2-methylidenepentanoic acid?
The canonical SMILES for 3-chloro-3-hydroxy-2-methylidenepentanoic acid is C=C(C(=O)O)C(O)(Cl)CC.
What is the InChIKey of 3-chloro-3-hydroxy-2-methylidenepentanoic acid?
The InChIKey is NCBPOYUWRZBZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-3-6(7,10)4(2)5(8)9/h10H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-chloro-3-hydroxy-2-methylidenepentanoic acid?
3-chloro-3-hydroxy-2-methylidenepentanoic acid has a molecular weight of 164.59 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-hydroxy-2-methylidenepentanoic acid is sourced from PubChem (CID 23500944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).