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

C18H32O3 — CID 57338511

IUPACethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CCCCCC
InChIInChI=1S/C18H32O3/c1-6-8-9-10-11-17-15(13(3)4)12-16(14(5)21-17)18(19)20-7-2/h14-17H,3,6-12H2,1-2,4-5H3/t14-,15+,16+,17+/m1/s1
InChIKeyWYAMFTGFXWDEPO-QZWWFDLISA-N
MW296.45 g/mol
LogP4.51
Rot. Bonds8

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

ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate (PubChem CID 57338511) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate
PubChem CID57338511
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CCCCCC
InChIInChI=1S/C18H32O3/c1-6-8-9-10-11-17-15(13(3)4)12-16(14(5)21-17)18(19)20-7-2/h14-17H,3,6-12H2,1-2,4-5H3/t14-,15+,16+,17+/m1/s1
InChIKeyWYAMFTGFXWDEPO-QZWWFDLISA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.51
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)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate (CID 57338511) is ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate is C=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CCCCCC.
What is the InChIKey of ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate?
The InChIKey is WYAMFTGFXWDEPO-QZWWFDLISA-N. The full InChI is InChI=1S/C18H32O3/c1-6-8-9-10-11-17-15(13(3)4)12-16(14(5)21-17)18(19)20-7-2/h14-17H,3,6-12H2,1-2,4-5H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate?
ethyl (2R,3S,5S,6S)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 4.51, 8 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)-6-hexyl-2-methyl-5-prop-1-en-2-yloxane-3-carboxylate is sourced from PubChem (CID 57338511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).