(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

C20H28O4 — CID 124933446

IUPAC(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILESCC/C=C/C[C@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1
InChIInChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3+,7-4+,14-12+/t17-/m0/s1
InChIKeyDQRGQQAJYRBDRP-IBHZAGGLSA-N
MW332.44 g/mol
LogP4.12
Rot. Bonds11

About (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid (PubChem CID 124933446) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
PubChem CID124933446
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILESCC/C=C/C[C@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1
InChIInChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3+,7-4+,14-12+/t17-/m0/s1
InChIKeyDQRGQQAJYRBDRP-IBHZAGGLSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
CID 163195144
(6Z,9R,10E)-11-(2-ethyl-5-oxocyclopenten-1-yl)-9-hydroxyundeca-6,10-dienoic acid
CID 171116355
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 612546
ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 162991023
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253
N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide
CID 146900868
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
CID 171119777
(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid (CID 124933446) is (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid is CC/C=C/C[C@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1.
What is the InChIKey of (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is DQRGQQAJYRBDRP-IBHZAGGLSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3+,7-4+,14-12+/t17-/m0/s1.
What are the key properties of (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 124933446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).