(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid

C7H7ClO3 — CID 142616896

IUPAC(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid
SMILESC=C(/C=C\C(=O)Cl)CC(=O)O
InChIInChI=1S/C7H7ClO3/c1-5(4-7(10)11)2-3-6(8)9/h2-3H,1,4H2,(H,10,11)/b3-2-
InChIKeyHVXRZFBESGESQZ-IHWYPQMZSA-N
MW174.58 g/mol
LogP1.34
Rot. Bonds4

About (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid

(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid (PubChem CID 142616896) has the molecular formula C7H7ClO3 and a molecular weight of 174.58 g/mol. Its IUPAC name is (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid
PubChem CID142616896
Molecular FormulaC7H7ClO3
Molecular Weight174.58 g/mol
Exact Mass174.01
IUPAC Name(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid
SMILESC=C(/C=C\C(=O)Cl)CC(=O)O
InChIInChI=1S/C7H7ClO3/c1-5(4-7(10)11)2-3-6(8)9/h2-3H,1,4H2,(H,10,11)/b3-2-
InChIKeyHVXRZFBESGESQZ-IHWYPQMZSA-N
XLogP1.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.58
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid?
The IUPAC name of (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid (CID 142616896) is (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid.
What is the SMILES notation for (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid?
The canonical SMILES for (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid is C=C(/C=C\C(=O)Cl)CC(=O)O.
What is the InChIKey of (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid?
The InChIKey is HVXRZFBESGESQZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H7ClO3/c1-5(4-7(10)11)2-3-6(8)9/h2-3H,1,4H2,(H,10,11)/b3-2-.
What are the key properties of (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid?
(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid has a molecular weight of 174.58 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid is sourced from PubChem (CID 142616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).