2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane

C50H98O2 — CID 66988819

IUPAC2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane
SMILESCCCCCCCCC=CCCC1CCCCC1=O.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H66O.C18H32O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h3-32H2,1-2H3;9-10,17H,2-8,11-16H2,1H3
InChIKeyFHYWFCKCZLATIR-UHFFFAOYSA-N
MW731.33 g/mol
LogP17.80
Rot. Bonds40

About 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane

2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane (PubChem CID 66988819) has the molecular formula C50H98O2 and a molecular weight of 731.33 g/mol. Its IUPAC name is 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane.

Molecular Properties

Compound Name2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane
PubChem CID66988819
Molecular FormulaC50H98O2
Molecular Weight731.33 g/mol
Exact Mass730.76
IUPAC Name2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane
SMILESCCCCCCCCC=CCCC1CCCCC1=O.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H66O.C18H32O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h3-32H2,1-2H3;9-10,17H,2-8,11-16H2,1H3
InChIKeyFHYWFCKCZLATIR-UHFFFAOYSA-N
XLogP17.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.33
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane?
The IUPAC name of 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane (CID 66988819) is 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane.
What is the SMILES notation for 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane?
The canonical SMILES for 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane is CCCCCCCCC=CCCC1CCCCC1=O.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane?
The InChIKey is FHYWFCKCZLATIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O.C18H32O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h3-32H2,1-2H3;9-10,17H,2-8,11-16H2,1H3.
What are the key properties of 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane?
2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane has a molecular weight of 731.33 g/mol, XLogP of 17.80, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodec-3-enylcyclohexan-1-one;1-hexadecoxyhexadecane is sourced from PubChem (CID 66988819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).