[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate

C16H28O4 — CID 58030352

IUPAC[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CC)[C@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C16H28O4/c1-6-8-9-10-18-16-15(19-13(5)17)12(4)11(3)14(7-2)20-16/h6,11-12,14-16H,1,7-10H2,2-5H3/t11-,12+,14?,15?,16-/m1/s1
InChIKeyLFTQVXDFYPFVJZ-IGFOULAYSA-N
MW284.40 g/mol
LogP3.31
Rot. Bonds7

About [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate

[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate (PubChem CID 58030352) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
PubChem CID58030352
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CC)[C@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C16H28O4/c1-6-8-9-10-18-16-15(19-13(5)17)12(4)11(3)14(7-2)20-16/h6,11-12,14-16H,1,7-10H2,2-5H3/t11-,12+,14?,15?,16-/m1/s1
InChIKeyLFTQVXDFYPFVJZ-IGFOULAYSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate (CID 58030352) is [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate is C=CCCCO[C@@H]1OC(CC)[C@H](C)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
The InChIKey is LFTQVXDFYPFVJZ-IGFOULAYSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-8-9-10-18-16-15(19-13(5)17)12(4)11(3)14(7-2)20-16/h6,11-12,14-16H,1,7-10H2,2-5H3/t11-,12+,14?,15?,16-/m1/s1.
What are the key properties of [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate has a molecular weight of 284.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 58030352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).