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

C25H40O3 — CID 57128136

IUPACtrans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESC=CC(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO)CCCCCC
InChIInChI=1S/C25H40O3/c1-3-5-6-9-13-21(4-2)14-12-15-22-18-19-25(28)24(22)17-11-8-7-10-16-23(27)20-26/h4,8,11-12,15,21-22,24,26H,2-3,5-7,9-10,13-14,16-20H2,1H3/t21?,22-,24+/m0/s1
InChIKeyMMLBHKZOAOTKSK-ZBKSJXDOSA-N
MW388.59 g/mol
LogP5.98
Rot. Bonds16

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

trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (PubChem CID 57128136) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
PubChem CID57128136
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Nametrans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
SMILESC=CC(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO)CCCCCC
InChIInChI=1S/C25H40O3/c1-3-5-6-9-13-21(4-2)14-12-15-22-18-19-25(28)24(22)17-11-8-7-10-16-23(27)20-26/h4,8,11-12,15,21-22,24,26H,2-3,5-7,9-10,13-14,16-20H2,1H3/t21?,22-,24+/m0/s1
InChIKeyMMLBHKZOAOTKSK-ZBKSJXDOSA-N
XLogP5.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
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

trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
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
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one (CID 57128136) is trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is C=CC(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)CO)CCCCCC.
What is the InChIKey of trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
The InChIKey is MMLBHKZOAOTKSK-ZBKSJXDOSA-N. The full InChI is InChI=1S/C25H40O3/c1-3-5-6-9-13-21(4-2)14-12-15-22-18-19-25(28)24(22)17-11-8-7-10-16-23(27)20-26/h4,8,11-12,15,21-22,24,26H,2-3,5-7,9-10,13-14,16-20H2,1H3/t21?,22-,24+/m0/s1.
What are the key properties of trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one?
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one has a molecular weight of 388.59 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 57128136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).