(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate

C37H52O8 — CID 157318086

IUPAC(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OC1CC2CC1C1CCCC21
InChIInChI=1S/C14H20O2.C12H14O4.C11H18O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3/h9-13H,1,3-7H2,2H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3
InChIKeyBDVOIORNJIBKOO-UHFFFAOYSA-N
MW624.81 g/mol
LogP6.81
Rot. Bonds7

About (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate

(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate (PubChem CID 157318086) has the molecular formula C37H52O8 and a molecular weight of 624.81 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
PubChem CID157318086
Molecular FormulaC37H52O8
Molecular Weight624.81 g/mol
Exact Mass624.37
IUPAC Name(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OC1CC2CC1C1CCCC21
InChIInChI=1S/C14H20O2.C12H14O4.C11H18O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3/h9-13H,1,3-7H2,2H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3
InChIKeyBDVOIORNJIBKOO-UHFFFAOYSA-N
XLogP6.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
The IUPAC name of (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate (CID 157318086) is (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
The canonical SMILES for (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OC1CC2CC1C1CCCC21.
What is the InChIKey of (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
The InChIKey is BDVOIORNJIBKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C12H14O4.C11H18O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3/h9-13H,1,3-7H2,2H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3.
What are the key properties of (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate?
(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate has a molecular weight of 624.81 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate is sourced from PubChem (CID 157318086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).