(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

C25H36O6 — CID 170853355

IUPAC(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H22O2.C12H14O4/c1-10(2)11(14)15-13(12(3,4)5)8-6-7-9-13;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h1,6-9H2,2-5H3;6-10H,1,3-4H2,2H3
InChIKeyYRHWQQPZILTDTP-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.52
Rot. Bonds4

About (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (PubChem CID 170853355) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
PubChem CID170853355
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C13H22O2.C12H14O4/c1-10(2)11(14)15-13(12(3,4)5)8-6-7-9-13;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h1,6-9H2,2-5H3;6-10H,1,3-4H2,2H3
InChIKeyYRHWQQPZILTDTP-UHFFFAOYSA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
ethyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 157479677
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
CID 89206017
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 165102663
(5-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159173687
(1-tert-butylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372770
magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride
CID 157334088
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (CID 170853355) is (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)(C)C)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The InChIKey is YRHWQQPZILTDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C12H14O4/c1-10(2)11(14)15-13(12(3,4)5)8-6-7-9-13;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9/h1,6-9H2,2-5H3;6-10H,1,3-4H2,2H3.
What are the key properties of (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 170853355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).