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

C15H18O5 — CID 50993669

IUPAC4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESC/C(=C\C(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1)CO
InChIInChI=1S/C15H18O5/c1-10(9-16)7-13(17)8-15(2,20)12-5-3-11(4-6-12)14(18)19/h3-7,16,20H,8-9H2,1-2H3,(H,18,19)/b10-7+/t15-/m0/s1
InChIKeyOOKUFYZVDOLCQH-VSGCLNPGSA-N
MW278.30 g/mol
LogP1.49
Rot. Bonds6

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

4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (PubChem CID 50993669) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
PubChem CID50993669
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESC/C(=C\C(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1)CO
InChIInChI=1S/C15H18O5/c1-10(9-16)7-13(17)8-15(2,20)12-5-3-11(4-6-12)14(18)19/h3-7,16,20H,8-9H2,1-2H3,(H,18,19)/b10-7+/t15-/m0/s1
InChIKeyOOKUFYZVDOLCQH-VSGCLNPGSA-N
XLogP1.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (CID 50993669) is 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is C/C(=C\C(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1)CO.
What is the InChIKey of 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The InChIKey is OOKUFYZVDOLCQH-VSGCLNPGSA-N. The full InChI is InChI=1S/C15H18O5/c1-10(9-16)7-13(17)8-15(2,20)12-5-3-11(4-6-12)14(18)19/h3-7,16,20H,8-9H2,1-2H3,(H,18,19)/b10-7+/t15-/m0/s1.
What are the key properties of 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid has a molecular weight of 278.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2S)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is sourced from PubChem (CID 50993669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).