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

C14H28O3 — CID 135040118

IUPACtrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol
SMILESCC[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC
InChIInChI=1S/C14H28O3/c1-4-14(15)11-7-9-12(14)8-5-6-10-13(16-2)17-3/h12-13,15H,4-11H2,1-3H3/t12-,14+/m0/s1
InChIKeyHOCCHMGTDMOYJF-GXTWGEPZSA-N
MW244.37 g/mol
LogP3.11
Rot. Bonds8

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

trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol (PubChem CID 135040118) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol
PubChem CID135040118
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nametrans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol
SMILESCC[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC
InChIInChI=1S/C14H28O3/c1-4-14(15)11-7-9-12(14)8-5-6-10-13(16-2)17-3/h12-13,15H,4-11H2,1-3H3/t12-,14+/m0/s1
InChIKeyHOCCHMGTDMOYJF-GXTWGEPZSA-N
XLogP3.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.11
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'}

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Related Compounds

Hydroxycitronellal dimethyl acetal
CID 8863
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-hept-1-ynylcyclopentan-1-ol
CID 135018986
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-oct-1-ynylcyclopentan-1-ol
CID 135019243
2-(7,7-Diethoxyheptyl)-3-hexylcyclopentan-1-ol
CID 23220321
3-Butyl-2,5-diethyl-1-methoxycyclopentan-1-ol
CID 70870530
1-(3-Cyclopentylpentan-3-yloxy)propan-1-ol
CID 123273980
1-(3-Cyclopentylpentan-3-yloxy)-2-methylpropan-1-ol
CID 123334400
10,10-Dimethoxy-2-methyldecan-2-ol
CID 130303246
3-(2,2-Dimethoxyethyl)-2-pentylcyclopentan-1-ol
CID 135274957
2-(3,3-Dimethoxy-2-pentylcyclopentyl)-1-methoxyethanol
CID 138464052
7-(2-Hydroxy-5-methylcyclopentyl)heptane-1,1-diol
CID 167275650
(6S)-8,8-dimethoxy-2,6-dimethyloctan-2-ol
CID 24884266

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol (CID 135040118) is trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol is CC[C@@]1(O)CCC[C@@H]1CCCCC(OC)OC.
What is the InChIKey of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol?
The InChIKey is HOCCHMGTDMOYJF-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H28O3/c1-4-14(15)11-7-9-12(14)8-5-6-10-13(16-2)17-3/h12-13,15H,4-11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol?
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol has a molecular weight of 244.37 g/mol, XLogP of 3.11, 8 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-ethylcyclopentan-1-ol is sourced from PubChem (CID 135040118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).