(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one

C19H26O3 — CID 21157979

IUPAC(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
SMILESCC(=O)/C=C/CCCCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H26O3/c1-16(20)10-8-6-4-2-3-5-7-9-11-17-12-13-18-19(14-17)22-15-21-18/h8,10,12-14H,2-7,9,11,15H2,1H3/b10-8+
InChIKeyXDGBUGIPTBPSIQ-CSKARUKUSA-N
MW302.41 g/mol
LogP4.83
Rot. Bonds10

About (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one

(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one (PubChem CID 21157979) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one.

Molecular Properties

Compound Name(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
PubChem CID21157979
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
SMILESCC(=O)/C=C/CCCCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H26O3/c1-16(20)10-8-6-4-2-3-5-7-9-11-17-12-13-18-19(14-17)22-15-21-18/h8,10,12-14H,2-7,9,11,15H2,1H3/b10-8+
InChIKeyXDGBUGIPTBPSIQ-CSKARUKUSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.83
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)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one?
The IUPAC name of (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one (CID 21157979) is (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one.
What is the SMILES notation for (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one?
The canonical SMILES for (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one is CC(=O)/C=C/CCCCCCCCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one?
The InChIKey is XDGBUGIPTBPSIQ-CSKARUKUSA-N. The full InChI is InChI=1S/C19H26O3/c1-16(20)10-8-6-4-2-3-5-7-9-11-17-12-13-18-19(14-17)22-15-21-18/h8,10,12-14H,2-7,9,11,15H2,1H3/b10-8+.
What are the key properties of (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one?
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one has a molecular weight of 302.41 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one is sourced from PubChem (CID 21157979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).