trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane

C8H12O2 — CID 45079325

IUPACtrans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane
SMILESC#C[C@@]1(OC)C[C@H]1OCC
InChIInChI=1S/C8H12O2/c1-4-8(9-3)6-7(8)10-5-2/h1,7H,5-6H2,2-3H3/t7-,8-/m1/s1
InChIKeyRJCSJWCDROAWOQ-HTQZYQBOSA-N
MW140.18 g/mol
LogP0.81
Rot. Bonds3

About trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane

trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane (PubChem CID 45079325) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane.

Molecular Properties

Compound Nametrans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane
PubChem CID45079325
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nametrans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane
SMILESC#C[C@@]1(OC)C[C@H]1OCC
InChIInChI=1S/C8H12O2/c1-4-8(9-3)6-7(8)10-5-2/h1,7H,5-6H2,2-3H3/t7-,8-/m1/s1
InChIKeyRJCSJWCDROAWOQ-HTQZYQBOSA-N
XLogP0.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-2-ethoxy-1-methoxycyclopropyl]ethynyl-trimethylsilane
CID 45094288
(3S)-3-ethoxy-1,1,2,2-tetrafluorocyclobutane
CID 174329394
2-ethoxy-4,4,5,5-tetraethynyl-1,3-dioxolane
CID 15256012
methyl 2-ethoxy-1-methylcyclopropane-1-carboxylate
CID 13207562
N-but-3-ynyl-3-ethoxy-2-ethyl-2-methylcyclobutan-1-amine
CID 65169189
(1R,3R,4R)-3-ethyl-3-ethynyl-4-(methoxymethoxy)cyclopentan-1-ol
CID 159315257
cis-(1S,3R)-3-ethoxy-2,2-dimethylcyclobutan-1-ol
CID 95240890
[(1S,3R)-1-amino-3-ethoxy-2,2-dimethylcyclobutyl]methanol
CID 97358944
(1-amino-3-ethoxy-2,2-dimethylcyclobutyl)methanol
CID 75524980
2-(3-ethoxy-1-hydroxycyclobutyl)acetaldehyde
CID 106825166
3-ethoxy-N-(2-methylbut-3-yn-2-yl)spiro[3.3]heptan-1-amine
CID 65294777
cis-methyl (1S,3R)-1-amino-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate;hydrochloride
CID 138991439

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane?
The IUPAC name of trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane (CID 45079325) is trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane.
What is the SMILES notation for trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane?
The canonical SMILES for trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane is C#C[C@@]1(OC)C[C@H]1OCC.
What is the InChIKey of trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane?
The InChIKey is RJCSJWCDROAWOQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-8(9-3)6-7(8)10-5-2/h1,7H,5-6H2,2-3H3/t7-,8-/m1/s1.
What are the key properties of trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane?
trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane has a molecular weight of 140.18 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-ethoxy-1-ethynyl-1-methoxycyclopropane is sourced from PubChem (CID 45079325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).