(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane

C22H38O — CID 102083481

IUPAC(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane
SMILESCCCCCCCCCC/C=C/C#C[C@@H]1CC[C@@H](CCCC)O1
InChIInChI=1S/C22H38O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22-20-19-21(23-22)17-6-4-2/h14-15,21-22H,3-13,17,19-20H2,1-2H3/b15-14+/t21-,22-/m1/s1
InChIKeyAQYUETQWYIYYJP-UQECUQMJSA-N
MW318.55 g/mol
LogP6.81
Rot. Bonds12

About (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane

(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane (PubChem CID 102083481) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane.

Molecular Properties

Compound Name(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane
PubChem CID102083481
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane
SMILESCCCCCCCCCC/C=C/C#C[C@@H]1CC[C@@H](CCCC)O1
InChIInChI=1S/C22H38O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22-20-19-21(23-22)17-6-4-2/h14-15,21-22H,3-13,17,19-20H2,1-2H3/b15-14+/t21-,22-/m1/s1
InChIKeyAQYUETQWYIYYJP-UQECUQMJSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane with MolForge

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Related Compounds

methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate
CID 73300751
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
trimethyl-[(E)-tetradec-3-en-1-ynyl]silane
CID 14615393
2-nonadec-10-enyloxirane
CID 54194145
2-methyl-5-octadecyloxolane
CID 167511066
(Z)-heptadec-8-en-6-yne
CID 101260338
(E)-octadec-7-en-9,11-diyne
CID 101092836
2-[(5Z)-9-butyl-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethynyl-trimethylsilane
CID 135042397
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830
[(2S,5R)-5-heptadecyloxolan-2-yl]methanol
CID 57189033
(5-heptyloxolan-2-yl)methanol
CID 11820121
[(E)-dodec-3-en-1-ynoxy]-tri(propan-2-yl)silane
CID 135055267

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane?
The IUPAC name of (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane (CID 102083481) is (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane.
What is the SMILES notation for (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane?
The canonical SMILES for (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane is CCCCCCCCCC/C=C/C#C[C@@H]1CC[C@@H](CCCC)O1.
What is the InChIKey of (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane?
The InChIKey is AQYUETQWYIYYJP-UQECUQMJSA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22-20-19-21(23-22)17-6-4-2/h14-15,21-22H,3-13,17,19-20H2,1-2H3/b15-14+/t21-,22-/m1/s1.
What are the key properties of (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane?
(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane has a molecular weight of 318.55 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane is sourced from PubChem (CID 102083481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).