(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid

C23H30O5 — CID 11531140

IUPAC(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(=O)CCC(O)C1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C23H30O5/c24-18(16-17-8-4-3-5-9-17)12-13-20-19(21(25)14-15-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,12-13,18-20,22,24,26H,2,7,10-11,14-16H2,(H,27,28)/b6-1+,13-12+
InChIKeyADEHFRQEHZVFQE-JHYQVCNUSA-N
MW386.49 g/mol
LogP3.30
Rot. Bonds10

About (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid

(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid (PubChem CID 11531140) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
PubChem CID11531140
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(=O)CCC(O)C1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C23H30O5/c24-18(16-17-8-4-3-5-9-17)12-13-20-19(21(25)14-15-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,12-13,18-20,22,24,26H,2,7,10-11,14-16H2,(H,27,28)/b6-1+,13-12+
InChIKeyADEHFRQEHZVFQE-JHYQVCNUSA-N
XLogP3.30
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91170649
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
(Z)-7-[(1R,3R)-2-[(E,3R)-3-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 71450882
7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91006256
(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70018196
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid (CID 11531140) is (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C(=O)CCC(O)C1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid?
The InChIKey is ADEHFRQEHZVFQE-JHYQVCNUSA-N. The full InChI is InChI=1S/C23H30O5/c24-18(16-17-8-4-3-5-9-17)12-13-20-19(21(25)14-15-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,12-13,18-20,22,24,26H,2,7,10-11,14-16H2,(H,27,28)/b6-1+,13-12+.
What are the key properties of (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid?
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid has a molecular weight of 386.49 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 11531140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).