methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate

C12H18O3 — CID 135078448

IUPACmethyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
SMILESC/C=C/COC1=C(C(=O)OC)CCCC1
InChIInChI=1S/C12H18O3/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h3-4H,5-9H2,1-2H3/b4-3+
InChIKeyNQMQKJVVSOAUMH-ONEGZZNKSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate

methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate (PubChem CID 135078448) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
PubChem CID135078448
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
SMILESC/C=C/COC1=C(C(=O)OC)CCCC1
InChIInChI=1S/C12H18O3/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h3-4H,5-9H2,1-2H3/b4-3+
InChIKeyNQMQKJVVSOAUMH-ONEGZZNKSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-but-2-enoxy]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate (CID 135078448) is methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate is C/C=C/COC1=C(C(=O)OC)CCCC1.
What is the InChIKey of methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate?
The InChIKey is NQMQKJVVSOAUMH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h3-4H,5-9H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate?
methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate is sourced from PubChem (CID 135078448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).