(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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Related Compounds

8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide
CID 163067839
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium
CID 24898681
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

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).