(2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane

C16H26O — CID 12030656

IUPAC(2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane
SMILESC=CC[C@@H]1CCCO[C@H]1C#CCCCCCC
InChIInChI=1S/C16H26O/c1-3-5-6-7-8-9-13-16-15(11-4-2)12-10-14-17-16/h4,15-16H,2-3,5-8,10-12,14H2,1H3/t15-,16+/m1/s1
InChIKeyFJJUDEZOIGDKAA-CVEARBPZSA-N
MW234.38 g/mol
LogP4.33
Rot. Bonds6

About (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane

(2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane (PubChem CID 12030656) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane.

Molecular Properties

Compound Name(2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane
PubChem CID12030656
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane
SMILESC=CC[C@@H]1CCCO[C@H]1C#CCCCCCC
InChIInChI=1S/C16H26O/c1-3-5-6-7-8-9-13-16-15(11-4-2)12-10-14-17-16/h4,15-16H,2-3,5-8,10-12,14H2,1H3/t15-,16+/m1/s1
InChIKeyFJJUDEZOIGDKAA-CVEARBPZSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Thromboxene
CID 57129285
(2R,3S)-3-ethenyl-2-propyloxane
CID 134995819
(2R,3S)-3-ethenyl-2-methyloxane
CID 134995886
(2R,4S)-4-methyl-2-prop-2-enyloxane
CID 15507559
3-Ethyl-2-prop-2-enyloxane
CID 53848384
2-Prop-2-enyl-3-propyloxane
CID 54303194
4-Ethyl-2-prop-2-enyloxane
CID 54529386
2-Prop-2-enyl-4-propyloxane
CID 54547299
(2S,6R)-2,6-dimethyl-4-(2-methylprop-2-enyl)oxane
CID 68217092
3-Ethenyl-2-methyloxane
CID 69532455
3-Ethenyl-2,4-dimethyloxane
CID 69532541
3-Ethenyl-2,4,5-trimethyloxane
CID 69533064

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane?
The IUPAC name of (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane (CID 12030656) is (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane.
What is the SMILES notation for (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane?
The canonical SMILES for (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane is C=CC[C@@H]1CCCO[C@H]1C#CCCCCCC.
What is the InChIKey of (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane?
The InChIKey is FJJUDEZOIGDKAA-CVEARBPZSA-N. The full InChI is InChI=1S/C16H26O/c1-3-5-6-7-8-9-13-16-15(11-4-2)12-10-14-17-16/h4,15-16H,2-3,5-8,10-12,14H2,1H3/t15-,16+/m1/s1.
What are the key properties of (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane?
(2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane has a molecular weight of 234.38 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-oct-1-ynyl-3-prop-2-enyloxane is sourced from PubChem (CID 12030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).