trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one

C17H28O2 — CID 91175324

IUPACtrans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@@H]1CC=CCCCC(C)=O
InChIInChI=1S/C17H28O2/c1-3-4-10-15-12-13-17(19)16(15)11-8-6-5-7-9-14(2)18/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyZKDDVEMZDHUKGP-JKSUJKDBSA-N
MW264.41 g/mol
LogP4.48
Rot. Bonds9

About trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one

trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one (PubChem CID 91175324) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
PubChem CID91175324
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nametrans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@@H]1CC=CCCCC(C)=O
InChIInChI=1S/C17H28O2/c1-3-4-10-15-12-13-17(19)16(15)11-8-6-5-7-9-14(2)18/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyZKDDVEMZDHUKGP-JKSUJKDBSA-N
XLogP4.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
CID 14311116
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
CID 70601351
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 54498004
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one (CID 91175324) is trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one is CCCC[C@H]1CCC(=O)[C@@H]1CC=CCCCC(C)=O.
What is the InChIKey of trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one?
The InChIKey is ZKDDVEMZDHUKGP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-10-15-12-13-17(19)16(15)11-8-6-5-7-9-14(2)18/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one?
trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 91175324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).