7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene

C18H36O4 — CID 162392678

IUPAC7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene
SMILESCCCCCCOCOC=CCCCCC(OCC)OCC
InChIInChI=1S/C18H36O4/c1-4-7-8-12-15-19-17-20-16-13-10-9-11-14-18(21-5-2)22-6-3/h13,16,18H,4-12,14-15,17H2,1-3H3
InChIKeyNJBNBQMPPWIDQZ-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.03
Rot. Bonds17

About 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene

7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene (PubChem CID 162392678) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene.

Molecular Properties

Compound Name7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene
PubChem CID162392678
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene
SMILESCCCCCCOCOC=CCCCCC(OCC)OCC
InChIInChI=1S/C18H36O4/c1-4-7-8-12-15-19-17-20-16-13-10-9-11-14-18(21-5-2)22-6-3/h13,16,18H,4-12,14-15,17H2,1-3H3
InChIKeyNJBNBQMPPWIDQZ-UHFFFAOYSA-N
XLogP5.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.03
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
12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
CID 163205535
14,14-dipentoxy-1-(propoxymethoxy)tetradec-1-ene
CID 163205523
1-(ethoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163205565
1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
CID 162392537
14,14-dibutoxy-1-(butoxymethoxy)tetradec-1-ene
CID 163205475
14,14-diethoxy-1-(ethoxymethoxy)tetradec-1-ene
CID 163205951
1-(5,5-dihexoxypent-1-enoxymethoxy)octane
CID 162392615
1-(5,5-dipropoxypent-1-enoxymethoxy)octane
CID 162392746
7,7-dipropoxy-1-(propoxymethoxy)hept-1-ene
CID 162392591
9,9-dihexoxy-1-(methoxymethoxy)non-1-ene
CID 162392647

Frequently Asked Questions

What is the IUPAC name of 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene?
The IUPAC name of 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene (CID 162392678) is 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene.
What is the SMILES notation for 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene?
The canonical SMILES for 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene is CCCCCCOCOC=CCCCCC(OCC)OCC.
What is the InChIKey of 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene?
The InChIKey is NJBNBQMPPWIDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-4-7-8-12-15-19-17-20-16-13-10-9-11-14-18(21-5-2)22-6-3/h13,16,18H,4-12,14-15,17H2,1-3H3.
What are the key properties of 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene?
7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene has a molecular weight of 316.48 g/mol, XLogP of 5.03, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene is sourced from PubChem (CID 162392678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).