methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate

C10H14O4 — CID 11008899

IUPACmethyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H14O4/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyQMTVKLPUNFKWES-BDAKNGLRSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate

methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate (PubChem CID 11008899) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate
PubChem CID11008899
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H14O4/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyQMTVKLPUNFKWES-BDAKNGLRSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
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 (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate (CID 11008899) is methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is QMTVKLPUNFKWES-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).