(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal

C8H12O3 — CID 102584112

IUPAC(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
SMILESCC(=O)[C@H](O)C/C=C(\C)C=O
InChIInChI=1S/C8H12O3/c1-6(5-9)3-4-8(11)7(2)10/h3,5,8,11H,4H2,1-2H3/b6-3+/t8-/m1/s1
InChIKeyLDFBJPNPWVPKAQ-GWSCVKMXSA-N
MW156.18 g/mol
LogP0.47
Rot. Bonds4

About (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal

(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal (PubChem CID 102584112) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal.

Molecular Properties

Compound Name(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
PubChem CID102584112
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
SMILESCC(=O)[C@H](O)C/C=C(\C)C=O
InChIInChI=1S/C8H12O3/c1-6(5-9)3-4-8(11)7(2)10/h3,5,8,11H,4H2,1-2H3/b6-3+/t8-/m1/s1
InChIKeyLDFBJPNPWVPKAQ-GWSCVKMXSA-N
XLogP0.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal?
The IUPAC name of (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal (CID 102584112) is (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal.
What is the SMILES notation for (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal?
The canonical SMILES for (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal is CC(=O)[C@H](O)C/C=C(\C)C=O.
What is the InChIKey of (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal?
The InChIKey is LDFBJPNPWVPKAQ-GWSCVKMXSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(5-9)3-4-8(11)7(2)10/h3,5,8,11H,4H2,1-2H3/b6-3+/t8-/m1/s1.
What are the key properties of (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal?
(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal has a molecular weight of 156.18 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal is sourced from PubChem (CID 102584112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).