ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate

C19H34O3 — CID 57338517

IUPACethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CCCCCC
InChIInChI=1S/C19H34O3/c1-6-9-10-11-12-18-15(14(4)5)13-16(17(7-2)22-18)19(20)21-8-3/h15-18H,4,6-13H2,1-3,5H3/t15-,16-,17+,18-/m0/s1
InChIKeyOKZSFEVBQNGSAV-FJIDUMEYSA-N
MW310.48 g/mol
LogP4.90
Rot. Bonds9

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

ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate (PubChem CID 57338517) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
PubChem CID57338517
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CCCCCC
InChIInChI=1S/C19H34O3/c1-6-9-10-11-12-18-15(14(4)5)13-16(17(7-2)22-18)19(20)21-8-3/h15-18H,4,6-13H2,1-3,5H3/t15-,16-,17+,18-/m0/s1
InChIKeyOKZSFEVBQNGSAV-FJIDUMEYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate (CID 57338517) is ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate is C=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CCCCCC.
What is the InChIKey of ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate?
The InChIKey is OKZSFEVBQNGSAV-FJIDUMEYSA-N. The full InChI is InChI=1S/C19H34O3/c1-6-9-10-11-12-18-15(14(4)5)13-16(17(7-2)22-18)19(20)21-8-3/h15-18H,4,6-13H2,1-3,5H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate?
ethyl (2R,3S,5S,6S)-2-ethyl-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 4.90, 9 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-6-hexyl-5-prop-1-en-2-yloxane-3-carboxylate is sourced from PubChem (CID 57338517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).