4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid

C15H18O4 — CID 50993668

IUPAC4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESC/C(=C\C(=O)C[C@H](C)c1ccc(C(=O)O)cc1)CO
InChIInChI=1S/C15H18O4/c1-10(9-16)7-14(17)8-11(2)12-3-5-13(6-4-12)15(18)19/h3-7,11,16H,8-9H2,1-2H3,(H,18,19)/b10-7+/t11-/m0/s1
InChIKeyNAONUTJNMXWZQQ-HUYFXPKMSA-N
MW262.31 g/mol
LogP2.39
Rot. Bonds6

About 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid

4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (PubChem CID 50993668) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
PubChem CID50993668
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESC/C(=C\C(=O)C[C@H](C)c1ccc(C(=O)O)cc1)CO
InChIInChI=1S/C15H18O4/c1-10(9-16)7-14(17)8-11(2)12-3-5-13(6-4-12)15(18)19/h3-7,11,16H,8-9H2,1-2H3,(H,18,19)/b10-7+/t11-/m0/s1
InChIKeyNAONUTJNMXWZQQ-HUYFXPKMSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.39
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-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (CID 50993668) is 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is C/C(=C\C(=O)C[C@H](C)c1ccc(C(=O)O)cc1)CO.
What is the InChIKey of 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The InChIKey is NAONUTJNMXWZQQ-HUYFXPKMSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(9-16)7-14(17)8-11(2)12-3-5-13(6-4-12)15(18)19/h3-7,11,16H,8-9H2,1-2H3,(H,18,19)/b10-7+/t11-/m0/s1.
What are the key properties of 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2S)-7-hydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is sourced from PubChem (CID 50993668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).