(3R)-3-hydroxy-5-oxohept-6-enoic acid

C7H10O4 — CID 154461200

IUPAC(3R)-3-hydroxy-5-oxohept-6-enoic acid
SMILESC=CC(=O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-2-5(8)3-6(9)4-7(10)11/h2,6,9H,1,3-4H2,(H,10,11)/t6-/m1/s1
InChIKeyAJVIUTWPTYVNDX-ZCFIWIBFSA-N
MW158.15 g/mol
LogP-0.03
Rot. Bonds5

About (3R)-3-hydroxy-5-oxohept-6-enoic acid

(3R)-3-hydroxy-5-oxohept-6-enoic acid (PubChem CID 154461200) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-oxohept-6-enoic acid
PubChem CID154461200
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3R)-3-hydroxy-5-oxohept-6-enoic acid
SMILESC=CC(=O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-2-5(8)3-6(9)4-7(10)11/h2,6,9H,1,3-4H2,(H,10,11)/t6-/m1/s1
InChIKeyAJVIUTWPTYVNDX-ZCFIWIBFSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-oxohept-6-enoic acid?
The IUPAC name of (3R)-3-hydroxy-5-oxohept-6-enoic acid (CID 154461200) is (3R)-3-hydroxy-5-oxohept-6-enoic acid.
What is the SMILES notation for (3R)-3-hydroxy-5-oxohept-6-enoic acid?
The canonical SMILES for (3R)-3-hydroxy-5-oxohept-6-enoic acid is C=CC(=O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R)-3-hydroxy-5-oxohept-6-enoic acid?
The InChIKey is AJVIUTWPTYVNDX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-5(8)3-6(9)4-7(10)11/h2,6,9H,1,3-4H2,(H,10,11)/t6-/m1/s1.
What are the key properties of (3R)-3-hydroxy-5-oxohept-6-enoic acid?
(3R)-3-hydroxy-5-oxohept-6-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-oxohept-6-enoic acid is sourced from PubChem (CID 154461200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).