6-chloro-5-hydroxy-2-methylhex-2-enoic acid

C7H11ClO3 — CID 57221529

IUPAC6-chloro-5-hydroxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(O)CCl)C(=O)O
InChIInChI=1S/C7H11ClO3/c1-5(7(10)11)2-3-6(9)4-8/h2,6,9H,3-4H2,1H3,(H,10,11)
InChIKeyOTVSNNNHYHYFJZ-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.01
Rot. Bonds4

About 6-chloro-5-hydroxy-2-methylhex-2-enoic acid

6-chloro-5-hydroxy-2-methylhex-2-enoic acid (PubChem CID 57221529) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 6-chloro-5-hydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-chloro-5-hydroxy-2-methylhex-2-enoic acid
PubChem CID57221529
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name6-chloro-5-hydroxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(O)CCl)C(=O)O
InChIInChI=1S/C7H11ClO3/c1-5(7(10)11)2-3-6(9)4-8/h2,6,9H,3-4H2,1H3,(H,10,11)
InChIKeyOTVSNNNHYHYFJZ-UHFFFAOYSA-N
XLogP1.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
The IUPAC name of 6-chloro-5-hydroxy-2-methylhex-2-enoic acid (CID 57221529) is 6-chloro-5-hydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for 6-chloro-5-hydroxy-2-methylhex-2-enoic acid is CC(=CCC(O)CCl)C(=O)O.
What is the InChIKey of 6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
The InChIKey is OTVSNNNHYHYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-5(7(10)11)2-3-6(9)4-8/h2,6,9H,3-4H2,1H3,(H,10,11).
What are the key properties of 6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
6-chloro-5-hydroxy-2-methylhex-2-enoic acid has a molecular weight of 178.61 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-hydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 57221529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).