trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one

C16H26O — CID 57173392

IUPACtrans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
SMILESC=CC=CCC[C@H]1C(=O)CC[C@@H]1CCCCC
InChIInChI=1S/C16H26O/c1-3-5-7-9-11-15-14(10-8-6-4-2)12-13-16(15)17/h3,5,7,14-15H,1,4,6,8-13H2,2H3/t14-,15+/m0/s1
InChIKeyWSTQEHUWRDGJAN-LSDHHAIUSA-N
MW234.38 g/mol
LogP4.68
Rot. Bonds8

About trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one

trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one (PubChem CID 57173392) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
PubChem CID57173392
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Nametrans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
SMILESC=CC=CCC[C@H]1C(=O)CC[C@@H]1CCCCC
InChIInChI=1S/C16H26O/c1-3-5-7-9-11-15-14(10-8-6-4-2)12-13-16(15)17/h3,5,7,14-15H,1,4,6,8-13H2,2H3/t14-,15+/m0/s1
InChIKeyWSTQEHUWRDGJAN-LSDHHAIUSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 54498004
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
CID 91175324
3-oxo-2-pentylcyclopentane-1-carboxylate
CID 21443730
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
trans-(2R,3S)-2-(6,8-dihydroxy-7-oxoocta-3,5-dienyl)-3-[3-hydroxy-3-(1-pentylcyclobutyl)propyl]cyclopentan-1-one
CID 88788130
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one (CID 57173392) is trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one is C=CC=CCC[C@H]1C(=O)CC[C@@H]1CCCCC.
What is the InChIKey of trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one?
The InChIKey is WSTQEHUWRDGJAN-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H26O/c1-3-5-7-9-11-15-14(10-8-6-4-2)12-13-16(15)17/h3,5,7,14-15H,1,4,6,8-13H2,2H3/t14-,15+/m0/s1.
What are the key properties of trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one?
trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one is sourced from PubChem (CID 57173392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).