(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane

C22H38O2 — CID 100965924

IUPAC(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane
SMILESCCCCCC#CCCC/C=C/C1O[C@@H](C(C)C)C[C@H](C(C)C)O1
InChIInChI=1S/C22H38O2/c1-6-7-8-9-10-11-12-13-14-15-16-22-23-20(18(2)3)17-21(24-22)19(4)5/h15-16,18-22H,6-9,12-14,17H2,1-5H3/b16-15+/t20-,21-/m1/s1
InChIKeyWYZHLOGHDOCSNM-IFTVWREOSA-N
MW334.54 g/mol
LogP6.11
Rot. Bonds9

About (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane

(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane (PubChem CID 100965924) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane
PubChem CID100965924
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane
SMILESCCCCCC#CCCC/C=C/C1O[C@@H](C(C)C)C[C@H](C(C)C)O1
InChIInChI=1S/C22H38O2/c1-6-7-8-9-10-11-12-13-14-15-16-22-23-20(18(2)3)17-21(24-22)19(4)5/h15-16,18-22H,6-9,12-14,17H2,1-5H3/b16-15+/t20-,21-/m1/s1
InChIKeyWYZHLOGHDOCSNM-IFTVWREOSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane
CID 100965923
trimethyl-[(E)-tetradec-2-en-7-ynyl]silane
CID 102119470
(Z)-pentadec-6-en-9-yne
CID 10703505
2-[(E)-undec-1-enyl]-1,3-dioxolane
CID 170873891
(Z)-hexadec-5-en-9-yne;hydrobromide
CID 88713711
heptacos-3-en-1,8,14,20-tetrayne
CID 163086579
henicos-8-yne
CID 22224321
4-hept-1-enyloxetan-2-ol
CID 140814520
(E)-tridec-4-en-7-yn-1-ol
CID 6437422
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
CID 141299695
(Z)-heptadec-8-en-6-yne
CID 101260338

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane?
The IUPAC name of (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane (CID 100965924) is (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane.
What is the SMILES notation for (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane?
The canonical SMILES for (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane is CCCCCC#CCCC/C=C/C1O[C@@H](C(C)C)C[C@H](C(C)C)O1.
What is the InChIKey of (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane?
The InChIKey is WYZHLOGHDOCSNM-IFTVWREOSA-N. The full InChI is InChI=1S/C22H38O2/c1-6-7-8-9-10-11-12-13-14-15-16-22-23-20(18(2)3)17-21(24-22)19(4)5/h15-16,18-22H,6-9,12-14,17H2,1-5H3/b16-15+/t20-,21-/m1/s1.
What are the key properties of (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane?
(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane has a molecular weight of 334.54 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane is sourced from PubChem (CID 100965924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).