(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane

C16H26O — CID 11183922

IUPAC(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane
SMILESC#C/C(=C\[C@@H]1O[C@H]1CCCC)CCCCCC
InChIInChI=1S/C16H26O/c1-4-7-9-10-11-14(6-3)13-16-15(17-16)12-8-5-2/h3,13,15-16H,4-5,7-12H2,1-2H3/b14-13+/t15-,16-/m0/s1
InChIKeyZNUCDEAWNLAGEL-QKMFHXBFSA-N
MW234.38 g/mol
LogP4.47
Rot. Bonds9

About (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane

(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane (PubChem CID 11183922) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane
PubChem CID11183922
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane
SMILESC#C/C(=C\[C@@H]1O[C@H]1CCCC)CCCCCC
InChIInChI=1S/C16H26O/c1-4-7-9-10-11-14(6-3)13-16-15(17-16)12-8-5-2/h3,13,15-16H,4-5,7-12H2,1-2H3/b14-13+/t15-,16-/m0/s1
InChIKeyZNUCDEAWNLAGEL-QKMFHXBFSA-N
XLogP4.47
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 163189087
2-[(E)-dodec-5-en-7-yn-5-yl]oxolane
CID 101908419
1-(1-Methoxyhept-2-ynyl)cyclohexene
CID 101779251
2-dec-9-ynyl-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 101793274
(E)-6-methyl-3-(2-methylprop-2-enoxy)-8-prop-2-enoxyoct-6-en-1-yne
CID 135072461
(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane
CID 154719631
3-[(3E,7E)-3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl]-2-ethyl-2-methyloxirane
CID 21532450
3-(3,7-Dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2-ethyl-2-methyloxirane
CID 53711193
(2S,3S)-2-butyl-3-tetradec-1-enyloxirane
CID 53871808
(2R,3R)-2-butyl-3-tetradec-1-enyloxirane
CID 53871809
3-(3,7-Dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2,2-dimethyloxirane
CID 57176964
(2S,3S)-2-butyl-3-[(Z)-tetradec-1-enyl]oxirane
CID 88518139

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane?
The IUPAC name of (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane (CID 11183922) is (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane.
What is the SMILES notation for (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane?
The canonical SMILES for (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane is C#C/C(=C\[C@@H]1O[C@H]1CCCC)CCCCCC.
What is the InChIKey of (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane?
The InChIKey is ZNUCDEAWNLAGEL-QKMFHXBFSA-N. The full InChI is InChI=1S/C16H26O/c1-4-7-9-10-11-14(6-3)13-16-15(17-16)12-8-5-2/h3,13,15-16H,4-5,7-12H2,1-2H3/b14-13+/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane?
(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane has a molecular weight of 234.38 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane is sourced from PubChem (CID 11183922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).