1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane

C26H52O4 — CID 162392537

IUPAC1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
SMILESCCCCCCCCOC(CCCCC=COCOCC)OCCCCCCCC
InChIInChI=1S/C26H52O4/c1-4-7-9-11-14-19-23-29-26(30-24-20-15-12-10-8-5-2)21-17-13-16-18-22-28-25-27-6-3/h18,22,26H,4-17,19-21,23-25H2,1-3H3
InChIKeyJTAUZRBNFSPZKJ-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.15
Rot. Bonds25

About 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane

1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane (PubChem CID 162392537) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane.

Molecular Properties

Compound Name1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
PubChem CID162392537
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Name1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
SMILESCCCCCCCCOC(CCCCC=COCOCC)OCCCCCCCC
InChIInChI=1S/C26H52O4/c1-4-7-9-11-14-19-23-29-26(30-24-20-15-12-10-8-5-2)21-17-13-16-18-22-28-25-27-6-3/h18,22,26H,4-17,19-21,23-25H2,1-3H3
InChIKeyJTAUZRBNFSPZKJ-UHFFFAOYSA-N
XLogP8.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.15
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-(ethoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163205565
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
7,7-diethoxy-1-(hexoxymethoxy)hept-1-ene
CID 162392678
14,14-dibutoxy-1-(butoxymethoxy)tetradec-1-ene
CID 163205475
1-[7-(methoxymethoxy)-1-nonoxyhept-6-enoxy]nonane
CID 162392344
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-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane?
The IUPAC name of 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane (CID 162392537) is 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane.
What is the SMILES notation for 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane?
The canonical SMILES for 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane is CCCCCCCCOC(CCCCC=COCOCC)OCCCCCCCC.
What is the InChIKey of 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane?
The InChIKey is JTAUZRBNFSPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4/c1-4-7-9-11-14-19-23-29-26(30-24-20-15-12-10-8-5-2)21-17-13-16-18-22-28-25-27-6-3/h18,22,26H,4-17,19-21,23-25H2,1-3H3.
What are the key properties of 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane?
1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane has a molecular weight of 428.70 g/mol, XLogP of 8.15, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane is sourced from PubChem (CID 162392537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).