1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene

C25H50O4 — CID 166757816

IUPAC1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
SMILESCCCCCCCOCOC(OCCCCC)=C(CCCCC)OCCCCC
InChIInChI=1S/C25H50O4/c1-5-9-13-14-18-20-26-23-29-25(28-22-17-12-8-4)24(19-15-10-6-2)27-21-16-11-7-3/h5-23H2,1-4H3
InChIKeyYAZFLIXEDHDJRB-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.11
Rot. Bonds23

About 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene

1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene (PubChem CID 166757816) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene.

Molecular Properties

Compound Name1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
PubChem CID166757816
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
SMILESCCCCCCCOCOC(OCCCCC)=C(CCCCC)OCCCCC
InChIInChI=1S/C25H50O4/c1-5-9-13-14-18-20-26-23-29-25(28-22-17-12-8-4)24(19-15-10-6-2)27-21-16-11-7-3/h5-23H2,1-4H3
InChIKeyYAZFLIXEDHDJRB-UHFFFAOYSA-N
XLogP8.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.11
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-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
CID 166757935
1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane
CID 166757505
1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]octane
CID 166758903
1-(butoxymethoxy)-1,2-dipropoxyhept-1-ene
CID 166757268
(Z)-1,2-diethoxy-1-(hexoxymethoxy)hept-1-ene
CID 166757303
1-(methoxymethoxy)-1,2-dipentoxyundec-1-ene
CID 166758186
1-(methoxymethoxy)-1,2-di(nonoxy)dodec-1-ene
CID 166757481
1-[1-decoxy-1-(ethoxymethoxy)pent-1-en-2-yl]oxydecane
CID 166757252
1,2-dibutoxy-1-(methoxymethoxy)oct-1-ene
CID 166758083
1-[1-(methoxymethoxy)-1-octoxyhex-1-en-2-yl]oxyoctane
CID 166758231
(Z)-1,2-dibutoxy-1-(methoxymethoxy)dec-1-ene
CID 166757933
1-[1-decoxy-1-(methoxymethoxy)hex-1-en-2-yl]oxydecane
CID 166757652

Frequently Asked Questions

What is the IUPAC name of 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene?
The IUPAC name of 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene (CID 166757816) is 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene.
What is the SMILES notation for 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene?
The canonical SMILES for 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene is CCCCCCCOCOC(OCCCCC)=C(CCCCC)OCCCCC.
What is the InChIKey of 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene?
The InChIKey is YAZFLIXEDHDJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-5-9-13-14-18-20-26-23-29-25(28-22-17-12-8-4)24(19-15-10-6-2)27-21-16-11-7-3/h5-23H2,1-4H3.
What are the key properties of 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene?
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene has a molecular weight of 414.67 g/mol, XLogP of 8.11, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene is sourced from PubChem (CID 166757816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).