cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane

C11H18O — CID 100979947

IUPACcis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane
SMILESCC#C[C@@H]1CCCC[C@H]1OCC
InChIInChI=1S/C11H18O/c1-3-7-10-8-5-6-9-11(10)12-4-2/h10-11H,4-6,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyGWTLRFJDNBGQOJ-GHMZBOCLSA-N
MW166.26 g/mol
LogP2.61
Rot. Bonds2

About cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane

cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane (PubChem CID 100979947) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane.

Molecular Properties

Compound Namecis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane
PubChem CID100979947
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Namecis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane
SMILESCC#C[C@@H]1CCCC[C@H]1OCC
InChIInChI=1S/C11H18O/c1-3-7-10-8-5-6-9-11(10)12-4-2/h10-11H,4-6,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyGWTLRFJDNBGQOJ-GHMZBOCLSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane?
The IUPAC name of cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane (CID 100979947) is cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane.
What is the SMILES notation for cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane?
The canonical SMILES for cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane is CC#C[C@@H]1CCCC[C@H]1OCC.
What is the InChIKey of cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane?
The InChIKey is GWTLRFJDNBGQOJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18O/c1-3-7-10-8-5-6-9-11(10)12-4-2/h10-11H,4-6,8-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane?
cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane has a molecular weight of 166.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane is sourced from PubChem (CID 100979947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).