trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one

C21H34O3 — CID 57322756

IUPACtrans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
SMILESCCC=CC(O)(CO)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-12-19-18(13-14-20(19)23)11-10-16-21(24,17-22)15-6-4-2/h6,8-11,15,18-19,22,24H,3-5,7,12-14,16-17H2,1-2H3/t18-,19+,21?/m0/s1
InChIKeyGEHFGARJCFDMLV-KTVLMBSMSA-N
MW334.50 g/mol
LogP4.35
Rot. Bonds11

About trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one

trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one (PubChem CID 57322756) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
PubChem CID57322756
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nametrans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
SMILESCCC=CC(O)(CO)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-12-19-18(13-14-20(19)23)11-10-16-21(24,17-22)15-6-4-2/h6,8-11,15,18-19,22,24H,3-5,7,12-14,16-17H2,1-2H3/t18-,19+,21?/m0/s1
InChIKeyGEHFGARJCFDMLV-KTVLMBSMSA-N
XLogP4.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
trans-(2R,3R)-3-(4-ethenyl-4,9-dihydroxynon-1-enyl)-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57136006
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54384739
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 54447096

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one (CID 57322756) is trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one is CCC=CC(O)(CO)CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC.
What is the InChIKey of trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one?
The InChIKey is GEHFGARJCFDMLV-KTVLMBSMSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-8-9-12-19-18(13-14-20(19)23)11-10-16-21(24,17-22)15-6-4-2/h6,8-11,15,18-19,22,24H,3-5,7,12-14,16-17H2,1-2H3/t18-,19+,21?/m0/s1.
What are the key properties of trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one?
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one has a molecular weight of 334.50 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one is sourced from PubChem (CID 57322756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).