methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate

C11H16O4 — CID 11715455

IUPACmethyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=CC1OC(C)=O
InChIInChI=1S/C11H16O4/c1-7-4-5-9(11(13)14-3)10(6-7)15-8(2)12/h6,9-10H,4-5H2,1-3H3
InChIKeyYHCZIEQOEPMCKQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate

methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 11715455) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID11715455
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=CC1OC(C)=O
InChIInChI=1S/C11H16O4/c1-7-4-5-9(11(13)14-3)10(6-7)15-8(2)12/h6,9-10H,4-5H2,1-3H3
InChIKeyYHCZIEQOEPMCKQ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
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 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate (CID 11715455) is methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(C)=CC1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is YHCZIEQOEPMCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-4-5-9(11(13)14-3)10(6-7)15-8(2)12/h6,9-10H,4-5H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate?
methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11715455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).