ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate

C16H28O3 — CID 11777826

IUPACethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate
SMILESC=C[C@@]1(OCC)[C@H](CCCCCC)[C@H]1C(=O)OCC
InChIInChI=1S/C16H28O3/c1-5-9-10-11-12-13-14(15(17)18-7-3)16(13,6-2)19-8-4/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+,16-/m1/s1
InChIKeyWTCZOJRKAHIKHM-IJEWVQPXSA-N
MW268.40 g/mol
LogP3.73
Rot. Bonds10

About ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate (PubChem CID 11777826) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate
PubChem CID11777826
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate
SMILESC=C[C@@]1(OCC)[C@H](CCCCCC)[C@H]1C(=O)OCC
InChIInChI=1S/C16H28O3/c1-5-9-10-11-12-13-14(15(17)18-7-3)16(13,6-2)19-8-4/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+,16-/m1/s1
InChIKeyWTCZOJRKAHIKHM-IJEWVQPXSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
CID 588084
trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
CID 91717041
ethyl 1-hexyl-3-pentylaziridine-2-carboxylate
CID 15499325
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694
ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
CID 139765521
N,N-dimethylformamide;ethyl acetate;hexane
CID 87063989
ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
CID 139765514
ethyl (8R,10R)-8-hexyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate
CID 101077072

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate (CID 11777826) is ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate is C=C[C@@]1(OCC)[C@H](CCCCCC)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate?
The InChIKey is WTCZOJRKAHIKHM-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-9-10-11-12-13-14(15(17)18-7-3)16(13,6-2)19-8-4/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+,16-/m1/s1.
What are the key properties of ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate is sourced from PubChem (CID 11777826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).