(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one

C17H30O3 — CID 59040503

IUPAC(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one
SMILESCCCCCCCCC(=O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-11-15(18)12-10-13-16-14-19-17(2,3)20-16/h10,12,16H,4-9,11,13-14H2,1-3H3/b12-10+/t16-/m0/s1
InChIKeyVOZLFIZPJJGQKM-TYZQSYOASA-N
MW282.42 g/mol
LogP4.40
Rot. Bonds10

About (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one

(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one (PubChem CID 59040503) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one
PubChem CID59040503
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one
SMILESCCCCCCCCC(=O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-11-15(18)12-10-13-16-14-19-17(2,3)20-16/h10,12,16H,4-9,11,13-14H2,1-3H3/b12-10+/t16-/m0/s1
InChIKeyVOZLFIZPJJGQKM-TYZQSYOASA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one?
The IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one (CID 59040503) is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one.
What is the SMILES notation for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one?
The canonical SMILES for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one is CCCCCCCCC(=O)/C=C/C[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one?
The InChIKey is VOZLFIZPJJGQKM-TYZQSYOASA-N. The full InChI is InChI=1S/C17H30O3/c1-4-5-6-7-8-9-11-15(18)12-10-13-16-14-19-17(2,3)20-16/h10,12,16H,4-9,11,13-14H2,1-3H3/b12-10+/t16-/m0/s1.
What are the key properties of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one?
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one has a molecular weight of 282.42 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one is sourced from PubChem (CID 59040503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).