(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate

C20H32O5 — CID 87131206

IUPAC(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)OC1(C(CC)CCCC)CC1.C=CC(=O)OCC1CO1
InChIInChI=1S/C14H24O2.C6H8O3/c1-5-7-8-12(6-2)14(9-10-14)16-13(15)11(3)4;1-2-6(7)9-4-5-3-8-5/h12H,3,5-10H2,1-2,4H3;2,5H,1,3-4H2
InChIKeyIZWJHEYJRATXDM-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.97
Rot. Bonds10

About (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate

(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 87131206) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
PubChem CID87131206
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)OC1(C(CC)CCCC)CC1.C=CC(=O)OCC1CO1
InChIInChI=1S/C14H24O2.C6H8O3/c1-5-7-8-12(6-2)14(9-10-14)16-13(15)11(3)4;1-2-6(7)9-4-5-3-8-5/h12H,3,5-10H2,1-2,4H3;2,5H,1,3-4H2
InChIKeyIZWJHEYJRATXDM-UHFFFAOYSA-N
XLogP3.97
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate with MolForge

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Related Compounds

butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
oxiran-2-ylmethyl 2-methylprop-2-enoate;(1-propylcyclopropyl) prop-2-enoate
CID 87085924
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 174820807
4-(1-heptan-3-ylcyclopropyl)oxycarbonylpenta-2,4-dienoic acid
CID 87600976
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070

Frequently Asked Questions

What is the IUPAC name of (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate (CID 87131206) is (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate is C=C(C)C(=O)OC1(C(CC)CCCC)CC1.C=CC(=O)OCC1CO1.
What is the InChIKey of (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is IZWJHEYJRATXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C6H8O3/c1-5-7-8-12(6-2)14(9-10-14)16-13(15)11(3)4;1-2-6(7)9-4-5-3-8-5/h12H,3,5-10H2,1-2,4H3;2,5H,1,3-4H2.
What are the key properties of (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 352.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 87131206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).