2-(chloromethylidene)-4-hydroxypentanoic acid

C6H9ClO3 — CID 140577879

IUPAC2-(chloromethylidene)-4-hydroxypentanoic acid
SMILESCC(O)CC(=CCl)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-4(8)2-5(3-7)6(9)10/h3-4,8H,2H2,1H3,(H,9,10)
InChIKeyJLFJYDLZFGQWIC-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.96
Rot. Bonds3

About 2-(chloromethylidene)-4-hydroxypentanoic acid

2-(chloromethylidene)-4-hydroxypentanoic acid (PubChem CID 140577879) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 2-(chloromethylidene)-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(chloromethylidene)-4-hydroxypentanoic acid
PubChem CID140577879
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name2-(chloromethylidene)-4-hydroxypentanoic acid
SMILESCC(O)CC(=CCl)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-4(8)2-5(3-7)6(9)10/h3-4,8H,2H2,1H3,(H,9,10)
InChIKeyJLFJYDLZFGQWIC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618
formic acid;4-hydroxy-2-oxopentanoic acid
CID 159880121
2-(chloromethylidene)-4-oxopentanoic acid
CID 57290816
CID 90459779
CID 90459779
(2E)-2-ethylidene-5-hydroxyhexanoic acid
CID 87271164
2-(2-hydroxypropyl)-5-prop-2-enoyloxypent-2-enoic acid
CID 91536351
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
CID 19697270
(E)-5-hydroxy-2-(2-hydroxypropyl)hex-2-enoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 154825199
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
dihydroxy(oxo)phosphanium;3-hydroxybutanoic acid
CID 87534592

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylidene)-4-hydroxypentanoic acid?
The IUPAC name of 2-(chloromethylidene)-4-hydroxypentanoic acid (CID 140577879) is 2-(chloromethylidene)-4-hydroxypentanoic acid.
What is the SMILES notation for 2-(chloromethylidene)-4-hydroxypentanoic acid?
The canonical SMILES for 2-(chloromethylidene)-4-hydroxypentanoic acid is CC(O)CC(=CCl)C(=O)O.
What is the InChIKey of 2-(chloromethylidene)-4-hydroxypentanoic acid?
The InChIKey is JLFJYDLZFGQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4(8)2-5(3-7)6(9)10/h3-4,8H,2H2,1H3,(H,9,10).
What are the key properties of 2-(chloromethylidene)-4-hydroxypentanoic acid?
2-(chloromethylidene)-4-hydroxypentanoic 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 2-(chloromethylidene)-4-hydroxypentanoic acid is sourced from PubChem (CID 140577879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).