7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid

C21H32O4 — CID 54112092

IUPAC7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
SMILESCCCCCCCCC1=CCC(C=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-8-11-17-14-15-18(16-22)19(17)12-9-7-10-13-20(23)21(24)25/h7,13-14,16,18-20,23H,2-6,8-9,11-12,15H2,1H3,(H,24,25)/t10?,18?,19-,20?/m1/s1
InChIKeyNHVDDTWAXVNTSG-FZGYCZBASA-N
MW348.48 g/mol
LogP4.44
Rot. Bonds13

About 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid

7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid (PubChem CID 54112092) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
PubChem CID54112092
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
SMILESCCCCCCCCC1=CCC(C=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-8-11-17-14-15-18(16-22)19(17)12-9-7-10-13-20(23)21(24)25/h7,13-14,16,18-20,23H,2-6,8-9,11-12,15H2,1H3,(H,24,25)/t10?,18?,19-,20?/m1/s1
InChIKeyNHVDDTWAXVNTSG-FZGYCZBASA-N
XLogP4.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
The IUPAC name of 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid (CID 54112092) is 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid is CCCCCCCCC1=CCC(C=O)[C@@H]1CCC=C=CC(O)C(=O)O.
What is the InChIKey of 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
The InChIKey is NHVDDTWAXVNTSG-FZGYCZBASA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-6-8-11-17-14-15-18(16-22)19(17)12-9-7-10-13-20(23)21(24)25/h7,13-14,16,18-20,23H,2-6,8-9,11-12,15H2,1H3,(H,24,25)/t10?,18?,19-,20?/m1/s1.
What are the key properties of 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid is sourced from PubChem (CID 54112092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).