7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid

C20H30O5 — CID 91105548

IUPAC7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)CCC1=C(CC=CCCCC(=O)O)C(=O)CC1=O
InChIInChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15,21H,2-3,5-6,8-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyIZJUSIQTDKQWFN-HNNXBMFYSA-N
MW350.46 g/mol
LogP3.75
Rot. Bonds13

About 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid

7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid (PubChem CID 91105548) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid
PubChem CID91105548
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)CCC1=C(CC=CCCCC(=O)O)C(=O)CC1=O
InChIInChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15,21H,2-3,5-6,8-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyIZJUSIQTDKQWFN-HNNXBMFYSA-N
XLogP3.75
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
(12R)-12-hydroxyicosa-5,8-dienoic acid
CID 91607129
(E)-8-hydroxyicos-5-enoic acid
CID 14748256
4-hydroxydocosa-9,13-dienoic acid
CID 139805405
(Z,12R)-5,12-dihydroxyoctadec-9-enoic acid
CID 87091224
5-hydroxydecanoic acid
CID 161390265
(5S)-5-hydroxydecanoic acid
CID 6604110
(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
CID 171119777
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid (CID 91105548) is 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid is CCCCC[C@H](O)CCC1=C(CC=CCCCC(=O)O)C(=O)CC1=O.
What is the InChIKey of 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is IZJUSIQTDKQWFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15,21H,2-3,5-6,8-14H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid?
7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 91105548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).