12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene

C33H66O4 — CID 163205820

IUPAC12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
SMILESCCCCCCCOC(CCCCCCCCCC=COCOCCCCCC)OCCCCCCC
InChIInChI=1S/C33H66O4/c1-4-7-10-19-25-30-36-33(37-31-26-20-11-8-5-2)27-22-18-16-14-13-15-17-21-24-29-35-32-34-28-23-12-9-6-3/h24,29,33H,4-23,25-28,30-32H2,1-3H3
InChIKeyQZWWLHGWQNXCJZ-UHFFFAOYSA-N
MW526.89 g/mol
LogP10.88
Rot. Bonds32

About 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene

12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene (PubChem CID 163205820) has the molecular formula C33H66O4 and a molecular weight of 526.89 g/mol. Its IUPAC name is 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene.

Molecular Properties

Compound Name12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
PubChem CID163205820
Molecular FormulaC33H66O4
Molecular Weight526.89 g/mol
Exact Mass526.50
IUPAC Name12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
SMILESCCCCCCCOC(CCCCCCCCCC=COCOCCCCCC)OCCCCCCC
InChIInChI=1S/C33H66O4/c1-4-7-10-19-25-30-36-33(37-31-26-20-11-8-5-2)27-22-18-16-14-13-15-17-21-24-29-35-32-34-28-23-12-9-6-3/h24,29,33H,4-23,25-28,30-32H2,1-3H3
InChIKeyQZWWLHGWQNXCJZ-UHFFFAOYSA-N
XLogP10.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 510.88
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-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
CID 163205535
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-diheptoxy-1-(hexoxymethoxy)dodec-1-ene?
The IUPAC name of 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene (CID 163205820) is 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene.
What is the SMILES notation for 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene?
The canonical SMILES for 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene is CCCCCCCOC(CCCCCCCCCC=COCOCCCCCC)OCCCCCCC.
What is the InChIKey of 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene?
The InChIKey is QZWWLHGWQNXCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O4/c1-4-7-10-19-25-30-36-33(37-31-26-20-11-8-5-2)27-22-18-16-14-13-15-17-21-24-29-35-32-34-28-23-12-9-6-3/h24,29,33H,4-23,25-28,30-32H2,1-3H3.
What are the key properties of 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene?
12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene has a molecular weight of 526.89 g/mol, XLogP of 10.88, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene is sourced from PubChem (CID 163205820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).