2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane

C20H30O3 — CID 10403612

IUPAC2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane
SMILESC#CCCCC[C@H]1O[C@@H](/C=C(\C)COC2CCCCO2)C=C1C
InChIInChI=1S/C20H30O3/c1-4-5-6-7-10-19-17(3)14-18(23-19)13-16(2)15-22-20-11-8-9-12-21-20/h1,13-14,18-20H,5-12,15H2,2-3H3/b16-13+/t18-,19+,20?/m0/s1
InChIKeyNIWJVABWSXPHDC-MIDAMXEWSA-N
MW318.46 g/mol
LogP4.38
Rot. Bonds8

About 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane

2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane (PubChem CID 10403612) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane
PubChem CID10403612
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane
SMILESC#CCCCC[C@H]1O[C@@H](/C=C(\C)COC2CCCCO2)C=C1C
InChIInChI=1S/C20H30O3/c1-4-5-6-7-10-19-17(3)14-18(23-19)13-16(2)15-22-20-11-8-9-12-21-20/h1,13-14,18-20H,5-12,15H2,2-3H3/b16-13+/t18-,19+,20?/m0/s1
InChIKeyNIWJVABWSXPHDC-MIDAMXEWSA-N
XLogP4.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.38
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-methylhept-2-en-6-ynoxy]oxane
CID 135041902
2-[(5-Prop-2-ynoxycyclopenten-1-yl)methoxy]oxane
CID 138985035
(2S,3R)-2-[(1R)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
CID 11256919
(2S,3R)-2-[(4S,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
CID 101063729
(2S,3R)-2-[(1S)-1-(cyclohexen-1-yl)but-3-ynoxy]-3-iodooxane
CID 101063731
(2S,3R)-3-iodo-2-[(1R)-1-(2-methylcyclohexen-1-yl)but-3-ynoxy]oxane
CID 101063734
(2S,3R)-2-[(4R,5E)-6,10-dimethylundeca-5,9-dien-1-yn-4-yl]oxy-3-iodooxane
CID 177383733
(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-ol
CID 15726373
(5E,9E)-6,10,14-trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol
CID 21242356
6,10-Dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-ol
CID 53897488
(2S)-2-(2-methyl-4-methylidene-3-prop-2-ynylcyclopent-2-en-1-yl)oxyoxane
CID 53918776
6,10,14-Trimethyl-13-(oxan-2-yloxy)pentadeca-5,9,14-trien-2-yn-4-ol
CID 53996241

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane?
The IUPAC name of 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane (CID 10403612) is 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane is C#CCCCC[C@H]1O[C@@H](/C=C(\C)COC2CCCCO2)C=C1C.
What is the InChIKey of 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane?
The InChIKey is NIWJVABWSXPHDC-MIDAMXEWSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-5-6-7-10-19-17(3)14-18(23-19)13-16(2)15-22-20-11-8-9-12-21-20/h1,13-14,18-20H,5-12,15H2,2-3H3/b16-13+/t18-,19+,20?/m0/s1.
What are the key properties of 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane?
2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane has a molecular weight of 318.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(2S,5R)-5-hex-5-ynyl-4-methyl-2,5-dihydrofuran-2-yl]-2-methylprop-2-enoxy]oxane is sourced from PubChem (CID 10403612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).