(2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane

C18H22O — CID 135931878

IUPAC(2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane
SMILESC#C/C(=C\[C@@H]1O[C@@H]1c1ccccc1)CCCCCC
InChIInChI=1S/C18H22O/c1-3-5-6-8-11-15(4-2)14-17-18(19-17)16-12-9-7-10-13-16/h2,7,9-10,12-14,17-18H,3,5-6,8,11H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKeyDZUKJWQISFJSNW-KRWOKUGFSA-N
MW254.37 g/mol
LogP4.66
Rot. Bonds7

About (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane

(2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane (PubChem CID 135931878) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane
PubChem CID135931878
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane
SMILESC#C/C(=C\[C@@H]1O[C@@H]1c1ccccc1)CCCCCC
InChIInChI=1S/C18H22O/c1-3-5-6-8-11-15(4-2)14-17-18(19-17)16-12-9-7-10-13-16/h2,7,9-10,12-14,17-18H,3,5-6,8,11H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKeyDZUKJWQISFJSNW-KRWOKUGFSA-N
XLogP4.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.66
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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(2S,3S,4R,5S)-5-butyl-4-iodo-2-phenyloxolan-3-ol
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CID 5078198
1-(3-phenyloxiran-2-yl)pentan-1-ol
CID 12642701
(2S)-1-[(2S,4S,6S)-6-[[(2R,4R,6R)-6-heptyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 56849902
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
(Z)-5-(2-phenylethynyl)undec-4-enal
CID 11288650
dodecane;phenol
CID 157210063
ethane;heptane;toluene
CID 145106448

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane?
The IUPAC name of (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane (CID 135931878) is (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane.
What is the SMILES notation for (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane?
The canonical SMILES for (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane is C#C/C(=C\[C@@H]1O[C@@H]1c1ccccc1)CCCCCC.
What is the InChIKey of (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane?
The InChIKey is DZUKJWQISFJSNW-KRWOKUGFSA-N. The full InChI is InChI=1S/C18H22O/c1-3-5-6-8-11-15(4-2)14-17-18(19-17)16-12-9-7-10-13-16/h2,7,9-10,12-14,17-18H,3,5-6,8,11H2,1H3/b15-14+/t17-,18+/m0/s1.
What are the key properties of (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane?
(2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane has a molecular weight of 254.37 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(Z)-2-ethynyloct-1-enyl]-3-phenyloxirane is sourced from PubChem (CID 135931878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).