trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol

C25H46O2 — CID 57092877

IUPACtrans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol
SMILESCCCC[C@@H]1CCC[C@@]1(O)CC=C[C@H]1CCC[C@@H]1CCCCCCCCO
InChIInChI=1S/C25H46O2/c1-2-3-17-24-18-12-20-25(24,27)19-11-16-23-15-10-14-22(23)13-8-6-4-5-7-9-21-26/h11,16,22-24,26-27H,2-10,12-15,17-21H2,1H3/t22-,23+,24+,25-/m0/s1
InChIKeySHOPDFKJBQKVGN-LIONHTAISA-N
MW378.64 g/mol
LogP6.79
Rot. Bonds14

About trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol

trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol (PubChem CID 57092877) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol
PubChem CID57092877
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Nametrans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol
SMILESCCCC[C@@H]1CCC[C@@]1(O)CC=C[C@H]1CCC[C@@H]1CCCCCCCCO
InChIInChI=1S/C25H46O2/c1-2-3-17-24-18-12-20-25(24,27)19-11-16-23-15-10-14-22(23)13-8-6-4-5-7-9-21-26/h11,16,22-24,26-27H,2-10,12-15,17-21H2,1H3/t22-,23+,24+,25-/m0/s1
InChIKeySHOPDFKJBQKVGN-LIONHTAISA-N
XLogP6.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 56.79
H-Bond Donors ≤ 52
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

trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
2-[5-[(1S,2S)-2-[(E)-3-(1-butylcyclobutyl)prop-1-enyl]cyclopentyl]pentyl]propane-1,1,1,3-tetrol
CID 88786031
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891
7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol
CID 70440646
7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol
CID 54492785
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
8-[(1R,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]oct-6-ene-1,2,2-triol
CID 54287765

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol (CID 57092877) is trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol is CCCC[C@@H]1CCC[C@@]1(O)CC=C[C@H]1CCC[C@@H]1CCCCCCCCO.
What is the InChIKey of trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol?
The InChIKey is SHOPDFKJBQKVGN-LIONHTAISA-N. The full InChI is InChI=1S/C25H46O2/c1-2-3-17-24-18-12-20-25(24,27)19-11-16-23-15-10-14-22(23)13-8-6-4-5-7-9-21-26/h11,16,22-24,26-27H,2-10,12-15,17-21H2,1H3/t22-,23+,24+,25-/m0/s1.
What are the key properties of trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol?
trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol has a molecular weight of 378.64 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-butyl-1-[3-[(1S,2S)-2-(8-hydroxyoctyl)cyclopentyl]prop-2-enyl]cyclopentan-1-ol is sourced from PubChem (CID 57092877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).