7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid

C24H30O5 — CID 11661261

IUPAC7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCC1C(=O)CCC(O)C1/C=C/C(O)CCc1ccccc1
InChIInChI=1S/C24H30O5/c25-19(13-12-18-8-4-3-5-9-18)14-15-21-20(22(26)16-17-23(21)27)10-6-1-2-7-11-24(28)29/h3-5,8-9,14-15,19-21,23,25,27H,2,7,10-13,16-17H2,(H,28,29)/b15-14+
InChIKeyQXXRUVOXEGCUQX-CCEZHUSRSA-N
MW398.50 g/mol
LogP3.14
Rot. Bonds9

About 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid

7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid (PubChem CID 11661261) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
PubChem CID11661261
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCC1C(=O)CCC(O)C1/C=C/C(O)CCc1ccccc1
InChIInChI=1S/C24H30O5/c25-19(13-12-18-8-4-3-5-9-18)14-15-21-20(22(26)16-17-23(21)27)10-6-1-2-7-11-24(28)29/h3-5,8-9,14-15,19-21,23,25,27H,2,7,10-13,16-17H2,(H,28,29)/b15-14+
InChIKeyQXXRUVOXEGCUQX-CCEZHUSRSA-N
XLogP3.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
CID 69062148
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
(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
7-[4-hydroxy-3-[(E)-3-hydroxy-5-phenylpent-1-enyl]-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624525
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid?
The IUPAC name of 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid (CID 11661261) is 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid?
The canonical SMILES for 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid is O=C(O)CCCC#CCC1C(=O)CCC(O)C1/C=C/C(O)CCc1ccccc1.
What is the InChIKey of 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid?
The InChIKey is QXXRUVOXEGCUQX-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H30O5/c25-19(13-12-18-8-4-3-5-9-18)14-15-21-20(22(26)16-17-23(21)27)10-6-1-2-7-11-24(28)29/h3-5,8-9,14-15,19-21,23,25,27H,2,7,10-13,16-17H2,(H,28,29)/b15-14+.
What are the key properties of 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid?
7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid has a molecular weight of 398.50 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid is sourced from PubChem (CID 11661261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).