methyl 4-prop-2-enoxycyclohexane-1-carboxylate

C11H18O3 — CID 114450554

IUPACmethyl 4-prop-2-enoxycyclohexane-1-carboxylate
SMILESC=CCOC1CCC(C(=O)OC)CC1
InChIInChI=1S/C11H18O3/c1-3-8-14-10-6-4-9(5-7-10)11(12)13-2/h3,9-10H,1,4-8H2,2H3
InChIKeyNDUDDGPMLLHSML-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds4

About methyl 4-prop-2-enoxycyclohexane-1-carboxylate

methyl 4-prop-2-enoxycyclohexane-1-carboxylate (PubChem CID 114450554) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 4-prop-2-enoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-prop-2-enoxycyclohexane-1-carboxylate
PubChem CID114450554
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 4-prop-2-enoxycyclohexane-1-carboxylate
SMILESC=CCOC1CCC(C(=O)OC)CC1
InChIInChI=1S/C11H18O3/c1-3-8-14-10-6-4-9(5-7-10)11(12)13-2/h3,9-10H,1,4-8H2,2H3
InChIKeyNDUDDGPMLLHSML-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
methyl 4-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylate
CID 114450672
methyl 4-[3-(dimethylamino)-3-oxopropoxy]cyclohexane-1-carboxylate
CID 114450718
methyl 4-(3-hydroxy-2-methylpropoxy)cyclohexane-1-carboxylate
CID 114450695
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
CID 114491375
methyl 4-(3-amino-2-methyl-3-oxopropoxy)cyclohexane-1-carboxylate
CID 114450817
4-prop-2-enoxycyclohexan-1-ol
CID 23031036
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
CID 106721827
methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate
CID 142000663

Frequently Asked Questions

What is the IUPAC name of methyl 4-prop-2-enoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-prop-2-enoxycyclohexane-1-carboxylate (CID 114450554) is methyl 4-prop-2-enoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-prop-2-enoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-prop-2-enoxycyclohexane-1-carboxylate is C=CCOC1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-prop-2-enoxycyclohexane-1-carboxylate?
The InChIKey is NDUDDGPMLLHSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-8-14-10-6-4-9(5-7-10)11(12)13-2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of methyl 4-prop-2-enoxycyclohexane-1-carboxylate?
methyl 4-prop-2-enoxycyclohexane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-prop-2-enoxycyclohexane-1-carboxylate is sourced from PubChem (CID 114450554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).