(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one

C24H36O4 — CID 70596792

IUPAC(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC=CC(C)(O)C/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)CO
InChIInChI=1S/C24H36O4/c1-3-4-5-10-17-24(2,28)18-11-12-20-15-16-23(27)22(20)14-9-7-6-8-13-21(26)19-25/h7,9-12,15-17,20,22,25,28H,3-6,8,13-14,18-19H2,1-2H3/b9-7-,12-11+,17-10?/t20-,22+,24?/m0/s1
InChIKeyYLDUVUNTVHAGEJ-XMVWZXFNSA-N
MW388.55 g/mol
LogP4.48
Rot. Bonds14

About (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one

(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one (PubChem CID 70596792) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
PubChem CID70596792
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC=CC(C)(O)C/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)CO
InChIInChI=1S/C24H36O4/c1-3-4-5-10-17-24(2,28)18-11-12-20-15-16-23(27)22(20)14-9-7-6-8-13-21(26)19-25/h7,9-12,15-17,20,22,25,28H,3-6,8,13-14,18-19H2,1-2H3/b9-7-,12-11+,17-10?/t20-,22+,24?/m0/s1
InChIKeyYLDUVUNTVHAGEJ-XMVWZXFNSA-N
XLogP4.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate
CID 70594913
(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-[(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,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
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57305316
(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
CID 70600401
(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
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of (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) is (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one is CCCCC=CC(C)(O)C/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)CO.
What is the InChIKey of (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one?
The InChIKey is YLDUVUNTVHAGEJ-XMVWZXFNSA-N. The full InChI is InChI=1S/C24H36O4/c1-3-4-5-10-17-24(2,28)18-11-12-20-15-16-23(27)22(20)14-9-7-6-8-13-21(26)19-25/h7,9-12,15-17,20,22,25,28H,3-6,8,13-14,18-19H2,1-2H3/b9-7-,12-11+,17-10?/t20-,22+,24?/m0/s1.
What are the key properties of (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one?
(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one has a molecular weight of 388.55 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 70596792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).