1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene

C39H78O4 — CID 163206012

IUPAC1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
SMILESCCCCCCCCCCOCOC=CCCCCCCCCCCCC(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C39H78O4/c1-4-7-10-13-14-21-26-29-34-40-38-41-35-30-27-22-19-17-15-16-18-20-23-28-33-39(42-36-31-24-11-8-5-2)43-37-32-25-12-9-6-3/h30,35,39H,4-29,31-34,36-38H2,1-3H3
InChIKeyLGCQLOOUCICBCX-UHFFFAOYSA-N
MW611.05 g/mol
LogP13.22
Rot. Bonds38

About 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene

1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene (PubChem CID 163206012) has the molecular formula C39H78O4 and a molecular weight of 611.05 g/mol. Its IUPAC name is 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene.

Molecular Properties

Compound Name1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
PubChem CID163206012
Molecular FormulaC39H78O4
Molecular Weight611.05 g/mol
Exact Mass610.59
IUPAC Name1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
SMILESCCCCCCCCCCOCOC=CCCCCCCCCCCCC(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C39H78O4/c1-4-7-10-13-14-21-26-29-34-40-38-41-35-30-27-22-19-17-15-16-18-20-23-28-33-39(42-36-31-24-11-8-5-2)43-37-32-25-12-9-6-3/h30,35,39H,4-29,31-34,36-38H2,1-3H3
InChIKeyLGCQLOOUCICBCX-UHFFFAOYSA-N
XLogP13.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 513.22
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

12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
CID 163205820
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 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene?
The IUPAC name of 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene (CID 163206012) is 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene.
What is the SMILES notation for 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene?
The canonical SMILES for 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene is CCCCCCCCCCOCOC=CCCCCCCCCCCCC(OCCCCCCC)OCCCCCCC.
What is the InChIKey of 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene?
The InChIKey is LGCQLOOUCICBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O4/c1-4-7-10-13-14-21-26-29-34-40-38-41-35-30-27-22-19-17-15-16-18-20-23-28-33-39(42-36-31-24-11-8-5-2)43-37-32-25-12-9-6-3/h30,35,39H,4-29,31-34,36-38H2,1-3H3.
What are the key properties of 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene?
1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene has a molecular weight of 611.05 g/mol, XLogP of 13.22, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene is sourced from PubChem (CID 163206012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).