4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid

C15H18O4 — CID 50993667

IUPAC4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESCC(C)=CC(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-10(2)8-13(16)9-15(3,19)12-6-4-11(5-7-12)14(17)18/h4-8,19H,9H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyNKXBHDLDDAVFTK-HNNXBMFYSA-N
MW262.31 g/mol
LogP2.52
Rot. Bonds5

About 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid

4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (PubChem CID 50993667) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
PubChem CID50993667
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESCC(C)=CC(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-10(2)8-13(16)9-15(3,19)12-6-4-11(5-7-12)14(17)18/h4-8,19H,9H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyNKXBHDLDDAVFTK-HNNXBMFYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.52
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 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (CID 50993667) is 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is CC(C)=CC(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The InChIKey is NKXBHDLDDAVFTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(2)8-13(16)9-15(3,19)12-6-4-11(5-7-12)14(17)18/h4-8,19H,9H2,1-3H3,(H,17,18)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is sourced from PubChem (CID 50993667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).