(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate

C13H20O3 — CID 139845851

IUPAC(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCC)CCC2OC2C1
InChIInChI=1S/C13H20O3/c1-4-6-13(16-12(14)9(2)3)7-5-10-11(8-13)15-10/h10-11H,2,4-8H2,1,3H3
InChIKeyPDBRBGQDJKDUGG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds4

About (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate

(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate (PubChem CID 139845851) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
PubChem CID139845851
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCC)CCC2OC2C1
InChIInChI=1S/C13H20O3/c1-4-6-13(16-12(14)9(2)3)7-5-10-11(8-13)15-10/h10-11H,2,4-8H2,1,3H3
InChIKeyPDBRBGQDJKDUGG-UHFFFAOYSA-N
XLogP2.60
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1,4-diethylcyclohexyl) 2-methylprop-2-enoate
CID 58844030
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58761509
(1,3-diethyl-3-hydroxy-5-methylcyclohexyl) 2-methylprop-2-enoate
CID 138600745
4-(1-propylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
CID 57098433
oxiran-2-ylmethyl 2-methylprop-2-enoate;(1-propylcyclopropyl) prop-2-enoate
CID 87085924
(1-ethyl-4-oxocyclohexyl) 2-methylprop-2-enoate
CID 88988887
[1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate
CID 58734480
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclohexyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate;(1-propylcyclohexyl) 2-methylprop-2-enoate;(1-propylcyclopentyl) 2-methylprop-2-enoate
CID 161185628
(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899
[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58734431
(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate
CID 145215472

Frequently Asked Questions

What is the IUPAC name of (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate (CID 139845851) is (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CCC)CCC2OC2C1.
What is the InChIKey of (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate?
The InChIKey is PDBRBGQDJKDUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-6-13(16-12(14)9(2)3)7-5-10-11(8-13)15-10/h10-11H,2,4-8H2,1,3H3.
What are the key properties of (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate?
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 139845851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).