2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C21H28O4 — CID 57203575

IUPAC2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC#CCCCC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCC(CO)C(=O)O
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-8-11-17-14-15-20(23)19(17)13-10-7-9-12-18(16-22)21(24)25/h7-8,10-11,14-15,17-19,22H,4-6,9,12-13,16H2,1H3,(H,24,25)/t17-,18?,19+/m0/s1
InChIKeyYVVBDXGSPGBPEW-LJJQOFDWSA-N
MW344.45 g/mol
LogP3.53
Rot. Bonds11

About 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 57203575) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID57203575
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC#CCCCC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCC(CO)C(=O)O
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-8-11-17-14-15-20(23)19(17)13-10-7-9-12-18(16-22)21(24)25/h7-8,10-11,14-15,17-19,22H,4-6,9,12-13,16H2,1H3,(H,24,25)/t17-,18?,19+/m0/s1
InChIKeyYVVBDXGSPGBPEW-LJJQOFDWSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70588199
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
(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
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
(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
(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
2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57271561
(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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 57203575) is 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CC#CCCCC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCC(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is YVVBDXGSPGBPEW-LJJQOFDWSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-3-4-5-6-8-11-17-14-15-20(23)19(17)13-10-7-9-12-18(16-22)21(24)25/h7-8,10-11,14-15,17-19,22H,4-6,9,12-13,16H2,1H3,(H,24,25)/t17-,18?,19+/m0/s1.
What are the key properties of 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 344.45 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 57203575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).