(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C20H30O4 — CID 5353901

IUPAC(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+
InChIKeyMYHXHCUNDDAEOZ-BMZFSJBMSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds12

About (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 5353901) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID5353901
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+
InChIKeyMYHXHCUNDDAEOZ-BMZFSJBMSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.06
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'}

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70405941
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 5353901) is (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCCCC(O)/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is MYHXHCUNDDAEOZ-BMZFSJBMSA-N. The full InChI is InChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+.
What are the key properties of (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 5353901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).