trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one

C22H36O4 — CID 57058496

IUPACtrans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESCCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO
InChIInChI=1S/C22H36O4/c1-2-3-6-11-19(24)13-9-10-18-15-16-22(26)21(18)14-8-5-4-7-12-20(25)17-23/h5,8-10,18-19,21,23-24H,2-4,6-7,11-17H2,1H3/t18-,19?,21+/m0/s1
InChIKeyYRKCRCPULIQXIW-OWJBEEKMSA-N
MW364.53 g/mol
LogP4.15
Rot. Bonds14

About trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one

trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (PubChem CID 57058496) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
PubChem CID57058496
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Nametrans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESCCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO
InChIInChI=1S/C22H36O4/c1-2-3-6-11-19(24)13-9-10-18-15-16-22(26)21(18)14-8-5-4-7-12-20(25)17-23/h5,8-10,18-19,21,23-24H,2-4,6-7,11-17H2,1H3/t18-,19?,21+/m0/s1
InChIKeyYRKCRCPULIQXIW-OWJBEEKMSA-N
XLogP4.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.15
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'}

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Launch Full Analysis

Related Compounds

trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57299786
(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54418458
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (CID 57058496) is trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is CCCCCC(O)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO.
What is the InChIKey of trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The InChIKey is YRKCRCPULIQXIW-OWJBEEKMSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-6-11-19(24)13-9-10-18-15-16-22(26)21(18)14-8-5-4-7-12-20(25)17-23/h5,8-10,18-19,21,23-24H,2-4,6-7,11-17H2,1H3/t18-,19?,21+/m0/s1.
What are the key properties of trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one has a molecular weight of 364.53 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 57058496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).