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

C22H30O6 — CID 157402127

IUPAC(1-methylcyclopentyl) 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)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H14O4.C10H16O2/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-8(2)9(11)12-10(3)6-4-5-7-10/h6-10H,1,3-4H2,2H3;1,4-7H2,2-3H3
InChIKeyBNHJCNSGYULSNI-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.49
Rot. Bonds4

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

(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (PubChem CID 157402127) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1-methylcyclopentyl) 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-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
PubChem CID157402127
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(1-methylcyclopentyl) 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)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C12H14O4.C10H16O2/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-8(2)9(11)12-10(3)6-4-5-7-10/h6-10H,1,3-4H2,2H3;1,4-7H2,2-3H3
InChIKeyBNHJCNSGYULSNI-UHFFFAOYSA-N
XLogP3.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.49
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-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate
CID 22026245
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 159347977
2-(1-Adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 159866438
(2-Ethyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 161062314
(2-Ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 161490923
(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
(2-Methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853384
(2-Ethyl-2-adamantyl) 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
CID 170853388
(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
(2-Methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 157585302
Tert-butyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 159196496
(1-Ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 159468389

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 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-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (CID 157402127) is (1-methylcyclopentyl) 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-methylcyclopentyl) 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-methylcyclopentyl) 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)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The InChIKey is BNHJCNSGYULSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C10H16O2/c1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-8(2)9(11)12-10(3)6-4-5-7-10/h6-10H,1,3-4H2,2H3;1,4-7H2,2-3H3.
What are the key properties of (1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
(1-methylcyclopentyl) 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 390.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 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 157402127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).