ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate

C16H28O3 — CID 57338516

IUPACethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CCC
InChIInChI=1S/C16H28O3/c1-6-9-15-12(11(4)5)10-13(14(7-2)19-15)16(17)18-8-3/h12-15H,4,6-10H2,1-3,5H3/t12-,13-,14+,15-/m0/s1
InChIKeyGRSXJGLTXNCIKM-XQLPTFJDSA-N
MW268.40 g/mol
LogP3.73
Rot. Bonds6

About ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate

ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate (PubChem CID 57338516) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
PubChem CID57338516
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CCC
InChIInChI=1S/C16H28O3/c1-6-9-15-12(11(4)5)10-13(14(7-2)19-15)16(17)18-8-3/h12-15H,4,6-10H2,1-3,5H3/t12-,13-,14+,15-/m0/s1
InChIKeyGRSXJGLTXNCIKM-XQLPTFJDSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate (CID 57338516) is ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate is C=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CCC.
What is the InChIKey of ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
The InChIKey is GRSXJGLTXNCIKM-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H28O3/c1-6-9-15-12(11(4)5)10-13(14(7-2)19-15)16(17)18-8-3/h12-15H,4,6-10H2,1-3,5H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S,6S)-2-ethyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate is sourced from PubChem (CID 57338516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).