cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane

C12H20O3 — CID 134895911

IUPACcis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane
SMILESC#C[C@H]1CCCC[C@@H]1OCOCCOC
InChIInChI=1S/C12H20O3/c1-3-11-6-4-5-7-12(11)15-10-14-9-8-13-2/h1,11-12H,4-10H2,2H3/t11-,12-/m0/s1
InChIKeyBAFURDBLOQGNLG-RYUDHWBXSA-N
MW212.29 g/mol
LogP1.82
Rot. Bonds6

About cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane

cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane (PubChem CID 134895911) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane.

Molecular Properties

Compound Namecis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane
PubChem CID134895911
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane
SMILESC#C[C@H]1CCCC[C@@H]1OCOCCOC
InChIInChI=1S/C12H20O3/c1-3-11-6-4-5-7-12(11)15-10-14-9-8-13-2/h1,11-12H,4-10H2,2H3/t11-,12-/m0/s1
InChIKeyBAFURDBLOQGNLG-RYUDHWBXSA-N
XLogP1.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
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

2-(2-methoxyethoxymethoxy)cyclopentan-1-ol
CID 71435255
2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
CID 101178614
2-(2-methoxyethoxy)cyclopentane-1-carbonitrile
CID 43292510
1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane
CID 13485137
(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
CID 102096483
2-methoxyethoxymethylcyclooctane
CID 3020404
1-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cycloheptane
CID 104565568
2-methoxyethoxymethyl cyclohexanecarboxylate
CID 11287380
2-(3-methoxypropoxy)cyclopentane-1-carbonitrile
CID 114995829
1-iodo-2-[2-(2-methoxyethoxy)ethoxy]cyclopentane
CID 114775120
1-methoxy-2-(methoxymethoxymethoxy)ethane
CID 91553787
N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]cyclohexan-1-amine
CID 104560797

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane?
The IUPAC name of cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane (CID 134895911) is cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane.
What is the SMILES notation for cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane?
The canonical SMILES for cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane is C#C[C@H]1CCCC[C@@H]1OCOCCOC.
What is the InChIKey of cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane?
The InChIKey is BAFURDBLOQGNLG-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-11-6-4-5-7-12(11)15-10-14-9-8-13-2/h1,11-12H,4-10H2,2H3/t11-,12-/m0/s1.
What are the key properties of cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane?
cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane has a molecular weight of 212.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane is sourced from PubChem (CID 134895911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).