(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane

C18H30O2 — CID 100965923

IUPAC(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane
SMILESCCCCCC#CCCC/C=C/C1O[C@@H](C)C[C@H](C)O1
InChIInChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-19-16(2)15-17(3)20-18/h13-14,16-18H,4-7,10-12,15H2,1-3H3/b14-13+/t16-,17-/m0/s1
InChIKeyWWSYBPAXKDOKRU-GAEQQSHZSA-N
MW278.44 g/mol
LogP4.84
Rot. Bonds7

About (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane

(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane (PubChem CID 100965923) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane
PubChem CID100965923
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane
SMILESCCCCCC#CCCC/C=C/C1O[C@@H](C)C[C@H](C)O1
InChIInChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-19-16(2)15-17(3)20-18/h13-14,16-18H,4-7,10-12,15H2,1-3H3/b14-13+/t16-,17-/m0/s1
InChIKeyWWSYBPAXKDOKRU-GAEQQSHZSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.84
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

(4R,6R)-2-[(E)-dodec-1-en-6-ynyl]-4,6-di(propan-2-yl)-1,3-dioxane
CID 100965924
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
2-butyl-4,6-dimethyl-1,3-dioxane
CID 13357259

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane?
The IUPAC name of (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane (CID 100965923) is (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane?
The canonical SMILES for (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane is CCCCCC#CCCC/C=C/C1O[C@@H](C)C[C@H](C)O1.
What is the InChIKey of (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane?
The InChIKey is WWSYBPAXKDOKRU-GAEQQSHZSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-19-16(2)15-17(3)20-18/h13-14,16-18H,4-7,10-12,15H2,1-3H3/b14-13+/t16-,17-/m0/s1.
What are the key properties of (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane?
(4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane has a molecular weight of 278.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-[(E)-dodec-1-en-6-ynyl]-4,6-dimethyl-1,3-dioxane is sourced from PubChem (CID 100965923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).