12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene

C34H68O4 — CID 163205535

IUPAC12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
SMILESCCCCCCCCCOCOC=CCCCCCCCCCC(OCCCCCC)OCCCCCC
InChIInChI=1S/C34H68O4/c1-4-7-10-13-18-21-24-29-35-33-36-30-25-22-19-16-14-15-17-20-23-28-34(37-31-26-11-8-5-2)38-32-27-12-9-6-3/h25,30,34H,4-24,26-29,31-33H2,1-3H3
InChIKeyOBGKJJVEZNXINC-UHFFFAOYSA-N
MW540.91 g/mol
LogP11.27
Rot. Bonds33

About 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene

12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene (PubChem CID 163205535) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene.

Molecular Properties

Compound Name12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
PubChem CID163205535
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Name12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
SMILESCCCCCCCCCOCOC=CCCCCCCCCCC(OCCCCCC)OCCCCCC
InChIInChI=1S/C34H68O4/c1-4-7-10-13-18-21-24-29-35-33-36-30-25-22-19-16-14-15-17-20-23-28-34(37-31-26-11-8-5-2)38-32-27-12-9-6-3/h25,30,34H,4-24,26-29,31-33H2,1-3H3
InChIKeyOBGKJJVEZNXINC-UHFFFAOYSA-N
XLogP11.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163206012
12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
CID 163205820
14,14-dipentoxy-1-(propoxymethoxy)tetradec-1-ene
CID 163205523
14,14-dibutoxy-1-(butoxymethoxy)tetradec-1-ene
CID 163205475
7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene
CID 162392678
1-(ethoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163205565
1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
CID 162392537
1-(5,5-dihexoxypent-1-enoxymethoxy)octane
CID 162392615
7,7-diheptoxy-1-(methoxymethoxy)hept-1-ene
CID 162392781
9,9-dihexoxy-1-(methoxymethoxy)non-1-ene
CID 162392647
11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene
CID 162392525
1-(methoxymethoxy)-17,17-di(nonoxy)heptadec-1-ene
CID 163205855

Frequently Asked Questions

What is the IUPAC name of 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene?
The IUPAC name of 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene (CID 163205535) is 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene.
What is the SMILES notation for 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene?
The canonical SMILES for 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene is CCCCCCCCCOCOC=CCCCCCCCCCC(OCCCCCC)OCCCCCC.
What is the InChIKey of 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene?
The InChIKey is OBGKJJVEZNXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O4/c1-4-7-10-13-18-21-24-29-35-33-36-30-25-22-19-16-14-15-17-20-23-28-34(37-31-26-11-8-5-2)38-32-27-12-9-6-3/h25,30,34H,4-24,26-29,31-33H2,1-3H3.
What are the key properties of 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene?
12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene has a molecular weight of 540.91 g/mol, XLogP of 11.27, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene is sourced from PubChem (CID 163205535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).