methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate

C12H18O4 — CID 11770157

IUPACmethyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
SMILESCCC1=C[C@@H](OC(C)=O)C[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H18O4/c1-4-9-5-10(12(14)15-3)7-11(6-9)16-8(2)13/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m0/s1
InChIKeyZVTVAYDQNCOAMP-WDEREUQCSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

About methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate (PubChem CID 11770157) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
PubChem CID11770157
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
SMILESCCC1=C[C@@H](OC(C)=O)C[C@@H](C(=O)OC)C1
InChIInChI=1S/C12H18O4/c1-4-9-5-10(12(14)15-3)7-11(6-9)16-8(2)13/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m0/s1
InChIKeyZVTVAYDQNCOAMP-WDEREUQCSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate (CID 11770157) is methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate is CCC1=C[C@@H](OC(C)=O)C[C@@H](C(=O)OC)C1.
What is the InChIKey of methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate?
The InChIKey is ZVTVAYDQNCOAMP-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-9-5-10(12(14)15-3)7-11(6-9)16-8(2)13/h6,10-11H,4-5,7H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11770157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).