5-chloro-5-hydroxy-2-methylpent-2-enoic acid

C6H9ClO3 — CID 57143076

IUPAC5-chloro-5-hydroxy-2-methylpent-2-enoic acid
SMILESCC(=CCC(O)Cl)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-4(6(9)10)2-3-5(7)8/h2,5,8H,3H2,1H3,(H,9,10)
InChIKeyYTTDPSBWZGUCQM-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.96
Rot. Bonds3

About 5-chloro-5-hydroxy-2-methylpent-2-enoic acid

5-chloro-5-hydroxy-2-methylpent-2-enoic acid (PubChem CID 57143076) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 5-chloro-5-hydroxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-chloro-5-hydroxy-2-methylpent-2-enoic acid
PubChem CID57143076
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name5-chloro-5-hydroxy-2-methylpent-2-enoic acid
SMILESCC(=CCC(O)Cl)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-4(6(9)10)2-3-5(7)8/h2,5,8H,3H2,1H3,(H,9,10)
InChIKeyYTTDPSBWZGUCQM-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

(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5-hydroxy-2-methyloct-2-enoic acid
CID 56988167
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624
5,5-bis(ethylamino)-2-methylpent-2-enoic acid
CID 91263561
5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-hydroxy-2-methylpent-2-enoic acid?
The IUPAC name of 5-chloro-5-hydroxy-2-methylpent-2-enoic acid (CID 57143076) is 5-chloro-5-hydroxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-chloro-5-hydroxy-2-methylpent-2-enoic acid?
The canonical SMILES for 5-chloro-5-hydroxy-2-methylpent-2-enoic acid is CC(=CCC(O)Cl)C(=O)O.
What is the InChIKey of 5-chloro-5-hydroxy-2-methylpent-2-enoic acid?
The InChIKey is YTTDPSBWZGUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4(6(9)10)2-3-5(7)8/h2,5,8H,3H2,1H3,(H,9,10).
What are the key properties of 5-chloro-5-hydroxy-2-methylpent-2-enoic acid?
5-chloro-5-hydroxy-2-methylpent-2-enoic 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 5-chloro-5-hydroxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 57143076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).