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

C22H30O4 — CID 57305316

IUPAC7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESC#CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)CCCC
InChIInChI=1S/C22H30O4/c1-3-5-16-22(26,4-2)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)25/h2,6,8,10-11,14-15,18-19,26H,3,5,7,9,12-13,16-17H2,1H3,(H,24,25)/t18-,19+,22?/m0/s1
InChIKeyMKMCBQTYXBUKOM-ZKTCVHQMSA-N
MW358.48 g/mol
LogP4.06
Rot. Bonds12

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

7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 57305316) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID57305316
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESC#CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)CCCC
InChIInChI=1S/C22H30O4/c1-3-5-16-22(26,4-2)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)25/h2,6,8,10-11,14-15,18-19,26H,3,5,7,9,12-13,16-17H2,1H3,(H,24,25)/t18-,19+,22?/m0/s1
InChIKeyMKMCBQTYXBUKOM-ZKTCVHQMSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114
(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
(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-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596792
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
(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,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)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 57305316) is 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is C#CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)CCCC.
What is the InChIKey of 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is MKMCBQTYXBUKOM-ZKTCVHQMSA-N. The full InChI is InChI=1S/C22H30O4/c1-3-5-16-22(26,4-2)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)25/h2,6,8,10-11,14-15,18-19,26H,3,5,7,9,12-13,16-17H2,1H3,(H,24,25)/t18-,19+,22?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 358.48 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 7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 57305316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).