7-(4,4,4-trimethoxybutyl)dodec-5-ene

C19H38O3 — CID 151277157

IUPAC7-(4,4,4-trimethoxybutyl)dodec-5-ene
SMILESCCCCC=CC(CCCCC)CCCC(OC)(OC)OC
InChIInChI=1S/C19H38O3/c1-6-8-10-12-15-18(14-11-9-7-2)16-13-17-19(20-3,21-4)22-5/h12,15,18H,6-11,13-14,16-17H2,1-5H3
InChIKeyNXPBROUAWSUHTF-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.69
Rot. Bonds15

About 7-(4,4,4-trimethoxybutyl)dodec-5-ene

7-(4,4,4-trimethoxybutyl)dodec-5-ene (PubChem CID 151277157) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 7-(4,4,4-trimethoxybutyl)dodec-5-ene.

Molecular Properties

Compound Name7-(4,4,4-trimethoxybutyl)dodec-5-ene
PubChem CID151277157
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name7-(4,4,4-trimethoxybutyl)dodec-5-ene
SMILESCCCCC=CC(CCCCC)CCCC(OC)(OC)OC
InChIInChI=1S/C19H38O3/c1-6-8-10-12-15-18(14-11-9-7-2)16-13-17-19(20-3,21-4)22-5/h12,15,18H,6-11,13-14,16-17H2,1-5H3
InChIKeyNXPBROUAWSUHTF-UHFFFAOYSA-N
XLogP5.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-ethyl-15,15,15-trimethoxypentadec-7-ene
CID 150535991
(E)-6-butylhexacos-7-ene
CID 173194372
6-but-1-enylundecane
CID 91155625
2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
CID 101290285
2-[(E)-hex-1-enyl]icosyl hydrogen sulfate
CID 101290305
(E)-6-ethylundec-4-ene
CID 140796673
2-methyl-7-(3-methylbutyl)dodec-5-ene
CID 123813369
calcium bis(2-[(E)-hex-1-enyl]undecyl sulfate)
CID 101290271
calcium bis(2-[(E)-hex-1-enyl]nonyl sulfate)
CID 101290263
calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
CID 101290295
2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
CID 101290349
[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
CID 101288593

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,4-trimethoxybutyl)dodec-5-ene?
The IUPAC name of 7-(4,4,4-trimethoxybutyl)dodec-5-ene (CID 151277157) is 7-(4,4,4-trimethoxybutyl)dodec-5-ene.
What is the SMILES notation for 7-(4,4,4-trimethoxybutyl)dodec-5-ene?
The canonical SMILES for 7-(4,4,4-trimethoxybutyl)dodec-5-ene is CCCCC=CC(CCCCC)CCCC(OC)(OC)OC.
What is the InChIKey of 7-(4,4,4-trimethoxybutyl)dodec-5-ene?
The InChIKey is NXPBROUAWSUHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-6-8-10-12-15-18(14-11-9-7-2)16-13-17-19(20-3,21-4)22-5/h12,15,18H,6-11,13-14,16-17H2,1-5H3.
What are the key properties of 7-(4,4,4-trimethoxybutyl)dodec-5-ene?
7-(4,4,4-trimethoxybutyl)dodec-5-ene has a molecular weight of 314.51 g/mol, XLogP of 5.69, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,4-trimethoxybutyl)dodec-5-ene is sourced from PubChem (CID 151277157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).