trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol

C20H36O3 — CID 135019243

IUPACtrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol
SMILESCCCCCCC#C[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-11-16-20(21)17-12-14-18(20)13-9-10-15-19(22-2)23-3/h18-19,21H,4-10,12-15,17H2,1-3H3/t18-,20+/m0/s1
InChIKeyKDORPHPSDURFQW-AZUAARDMSA-N
MW324.51 g/mol
LogP4.67
Rot. Bonds11

About trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol

trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol (PubChem CID 135019243) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol
PubChem CID135019243
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Nametrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol
SMILESCCCCCCC#C[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-11-16-20(21)17-12-14-18(20)13-9-10-15-19(22-2)23-3/h18-19,21H,4-10,12-15,17H2,1-3H3/t18-,20+/m0/s1
InChIKeyKDORPHPSDURFQW-AZUAARDMSA-N
XLogP4.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(5,5-dimethoxypentyl)-2-methyldec-5-yn-3-ol
CID 134901929
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol
CID 135018986
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol
CID 135040118
1-(3,3-Diethoxyprop-1-yn-1-yl)cyclododecan-1-ol
CID 12686214
trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol
CID 46932966

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol (CID 135019243) is trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol is CCCCCCC#C[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC.
What is the InChIKey of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol?
The InChIKey is KDORPHPSDURFQW-AZUAARDMSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-5-6-7-8-11-16-20(21)17-12-14-18(20)13-9-10-15-19(22-2)23-3/h18-19,21H,4-10,12-15,17H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol?
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol has a molecular weight of 324.51 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol is sourced from PubChem (CID 135019243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).