2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid

C21H30O4 — CID 57271561

IUPAC2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid
SMILESCCCCCCC=C[C@H]1C=CC(=O)[C@@H]1CC=C=CC(C)C(O)C(=O)O
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-12-17-14-15-19(22)18(17)13-10-9-11-16(2)20(23)21(24)25/h8,10-12,14-18,20,23H,3-7,13H2,1-2H3,(H,24,25)/t9?,16?,17-,18+,20?/m0/s1
InChIKeyBDMZLJTXRNQKGG-QJRPLUPOSA-N
MW346.47 g/mol
LogP4.07
Rot. Bonds11

About 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid

2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid (PubChem CID 57271561) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid
PubChem CID57271561
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid
SMILESCCCCCCC=C[C@H]1C=CC(=O)[C@@H]1CC=C=CC(C)C(O)C(=O)O
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-12-17-14-15-19(22)18(17)13-10-9-11-16(2)20(23)21(24)25/h8,10-12,14-18,20,23H,3-7,13H2,1-2H3,(H,24,25)/t9?,16?,17-,18+,20?/m0/s1
InChIKeyBDMZLJTXRNQKGG-QJRPLUPOSA-N
XLogP4.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.07
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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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
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
CID 70405925
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57305316

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
The IUPAC name of 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid (CID 57271561) is 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid.
What is the SMILES notation for 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
The canonical SMILES for 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid is CCCCCCC=C[C@H]1C=CC(=O)[C@@H]1CC=C=CC(C)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
The InChIKey is BDMZLJTXRNQKGG-QJRPLUPOSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-5-6-7-8-12-17-14-15-19(22)18(17)13-10-9-11-16(2)20(23)21(24)25/h8,10-12,14-18,20,23H,3-7,13H2,1-2H3,(H,24,25)/t9?,16?,17-,18+,20?/m0/s1.
What are the key properties of 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid has a molecular weight of 346.47 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid is sourced from PubChem (CID 57271561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).