(Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal

C16H28O3 — CID 143159035

IUPAC(Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal
SMILESCC1(CCCCC/C=C\CCCCC=O)OCCO1
InChIInChI=1S/C16H28O3/c1-16(18-14-15-19-16)12-10-8-6-4-2-3-5-7-9-11-13-17/h2-3,13H,4-12,14-15H2,1H3/b3-2-
InChIKeyVUQWCBXKRJYHQO-IHWYPQMZSA-N
MW268.40 g/mol
LogP4.02
Rot. Bonds11

About (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal

(Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal (PubChem CID 143159035) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal.

Molecular Properties

Compound Name(Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal
PubChem CID143159035
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal
SMILESCC1(CCCCC/C=C\CCCCC=O)OCCO1
InChIInChI=1S/C16H28O3/c1-16(18-14-15-19-16)12-10-8-6-4-2-3-5-7-9-11-13-17/h2-3,13H,4-12,14-15H2,1H3/b3-2-
InChIKeyVUQWCBXKRJYHQO-IHWYPQMZSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal?
The IUPAC name of (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal (CID 143159035) is (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal.
What is the SMILES notation for (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal?
The canonical SMILES for (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal is CC1(CCCCC/C=C\CCCCC=O)OCCO1.
What is the InChIKey of (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal?
The InChIKey is VUQWCBXKRJYHQO-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H28O3/c1-16(18-14-15-19-16)12-10-8-6-4-2-3-5-7-9-11-13-17/h2-3,13H,4-12,14-15H2,1H3/b3-2-.
What are the key properties of (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal?
(Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal has a molecular weight of 268.40 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-(2-methyl-1,3-dioxolan-2-yl)dodec-6-enal is sourced from PubChem (CID 143159035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).