(E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C20H32O4 — CID 155533512

IUPAC(E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)CC[C@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-18,21H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4+/t16-,17-,18+/m0/s1
InChIKeyASJSFCMKCZVQDY-IHPGZOJESA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds13

About (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 155533512) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID155533512
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)CC[C@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-18,21H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4+/t16-,17-,18+/m0/s1
InChIKeyASJSFCMKCZVQDY-IHPGZOJESA-N
XLogP4.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 155533512) is (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CCCCC[C@H](O)CC[C@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is ASJSFCMKCZVQDY-IHPGZOJESA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-18,21H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4+/t16-,17-,18+/m0/s1.
What are the key properties of (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,5R)-5-[(3S)-3-hydroxyoctyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 155533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).