trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one

C21H36O3 — CID 57296071

IUPACtrans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCCC(O)O
InChIInChI=1S/C21H36O3/c1-2-3-4-5-7-10-13-18-16-17-20(22)19(18)14-11-8-6-9-12-15-21(23)24/h8,10-11,13,18-19,21,23-24H,2-7,9,12,14-17H2,1H3/t18-,19+/m0/s1
InChIKeyFSFRPDIYTQTGFX-RBUKOAKNSA-N
MW336.52 g/mol
LogP4.93
Rot. Bonds13

About trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one

trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one (PubChem CID 57296071) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
PubChem CID57296071
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nametrans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCCC(O)O
InChIInChI=1S/C21H36O3/c1-2-3-4-5-7-10-13-18-16-17-20(22)19(18)14-11-8-6-9-12-15-21(23)24/h8,10-11,13,18-19,21,23-24H,2-7,9,12,14-17H2,1H3/t18-,19+/m0/s1
InChIKeyFSFRPDIYTQTGFX-RBUKOAKNSA-N
XLogP4.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(2R)-2-[(Z)-hept-2-enyl]-1-methylidene-3-[(E)-oct-1-enyl]cyclopentane
CID 142894494
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one (CID 57296071) is trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one is CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCCC(O)O.
What is the InChIKey of trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one?
The InChIKey is FSFRPDIYTQTGFX-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-4-5-7-10-13-18-16-17-20(22)19(18)14-11-8-6-9-12-15-21(23)24/h8,10-11,13,18-19,21,23-24H,2-7,9,12,14-17H2,1H3/t18-,19+/m0/s1.
What are the key properties of trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one?
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one has a molecular weight of 336.52 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one is sourced from PubChem (CID 57296071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).