(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C18H32O3 — CID 10613893

IUPAC(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C18H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(15-19)21-18(2,3)20-16/h13-17H,4-12H2,1-3H3/b14-13+/t16-,17+/m0/s1
InChIKeyCQGAEGWUJHCRNC-LHMZYYNSSA-N
MW296.45 g/mol
LogP4.79
Rot. Bonds11

About (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10613893) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10613893
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C18H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(15-19)21-18(2,3)20-16/h13-17H,4-12H2,1-3H3/b14-13+/t16-,17+/m0/s1
InChIKeyCQGAEGWUJHCRNC-LHMZYYNSSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolane-4-carbaldehyde
CID 22849707
(5R)-5-ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58451170
5-Ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 76789554
(4R,5R)-2,2-diethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 86657946
(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,3-dioxolane-4-carbaldehyde
CID 122482748
(4S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolane-4-carbaldehyde
CID 122496993
(4S,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolane-4-carbaldehyde
CID 150110686
8-methyl-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
CID 176333867
(5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 176937348
(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 178179083
methyl (E)-4-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
CID 10922259
(4R,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10954528

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 10613893) is (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CCCCCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is CQGAEGWUJHCRNC-LHMZYYNSSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(15-19)21-18(2,3)20-16/h13-17H,4-12H2,1-3H3/b14-13+/t16-,17+/m0/s1.
What are the key properties of (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 296.45 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(E)-dodec-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10613893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).