(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate

C13H20O5 — CID 59157329

IUPAC(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(=O)OC1CCC(C)CC1
InChIInChI=1S/C13H20O5/c1-9(2)12(14)16-8-17-13(15)18-11-6-4-10(3)5-7-11/h10-11H,1,4-8H2,2-3H3
InChIKeyVGOVGABXCYUIIS-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.80
Rot. Bonds4

About (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate

(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate (PubChem CID 59157329) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
PubChem CID59157329
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC(=O)OC1CCC(C)CC1
InChIInChI=1S/C13H20O5/c1-9(2)12(14)16-8-17-13(15)18-11-6-4-10(3)5-7-11/h10-11H,1,4-8H2,2-3H3
InChIKeyVGOVGABXCYUIIS-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
The IUPAC name of (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate (CID 59157329) is (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
The canonical SMILES for (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(=O)OC1CCC(C)CC1.
What is the InChIKey of (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
The InChIKey is VGOVGABXCYUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(2)12(14)16-8-17-13(15)18-11-6-4-10(3)5-7-11/h10-11H,1,4-8H2,2-3H3.
What are the key properties of (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate?
(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59157329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).