4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid

C23H32O5 — CID 54388044

IUPAC4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid
SMILESCCCCCC(O)C=CC1C(O)CC(O)C1CC=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H32O5/c1-2-3-4-7-18(24)13-14-20-19(21(25)15-22(20)26)8-5-6-16-9-11-17(12-10-16)23(27)28/h5-6,9-14,18-22,24-26H,2-4,7-8,15H2,1H3,(H,27,28)
InChIKeyVEQXBAVRICUTHL-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.64
Rot. Bonds10

About 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid

4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid (PubChem CID 54388044) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid
PubChem CID54388044
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid
SMILESCCCCCC(O)C=CC1C(O)CC(O)C1CC=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H32O5/c1-2-3-4-7-18(24)13-14-20-19(21(25)15-22(20)26)8-5-6-16-9-11-17(12-10-16)23(27)28/h5-6,9-14,18-22,24-26H,2-4,7-8,15H2,1H3,(H,27,28)
InChIKeyVEQXBAVRICUTHL-UHFFFAOYSA-N
XLogP3.64
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid
CID 52921877
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid (CID 54388044) is 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid is CCCCCC(O)C=CC1C(O)CC(O)C1CC=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid?
The InChIKey is VEQXBAVRICUTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-2-3-4-7-18(24)13-14-20-19(21(25)15-22(20)26)8-5-6-16-9-11-17(12-10-16)23(27)28/h5-6,9-14,18-22,24-26H,2-4,7-8,15H2,1H3,(H,27,28).
What are the key properties of 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid?
4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid has a molecular weight of 388.50 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 54388044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).