1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene

C46H90O7 — CID 162350663

IUPAC1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene
SMILESCCCCCCOC(CCC=CC(OCCCCC)OC(C=CCCC(OCCCCCC)OCCCCCC)OCCCCC)OCCCCCC
InChIInChI=1S/C46H90O7/c1-7-13-19-29-39-47-43(48-40-30-20-14-8-2)33-23-25-35-45(51-37-27-17-11-5)53-46(52-38-28-18-12-6)36-26-24-34-44(49-41-31-21-15-9-3)50-42-32-22-16-10-4/h25-26,35-36,43-46H,7-24,27-34,37-42H2,1-6H3
InChIKeyYIELYCIVGDSTHM-UHFFFAOYSA-N
MW755.22 g/mol
LogP13.78
Rot. Bonds44

About 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene

1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene (PubChem CID 162350663) has the molecular formula C46H90O7 and a molecular weight of 755.22 g/mol. Its IUPAC name is 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene.

Molecular Properties

Compound Name1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene
PubChem CID162350663
Molecular FormulaC46H90O7
Molecular Weight755.22 g/mol
Exact Mass754.67
IUPAC Name1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene
SMILESCCCCCCOC(CCC=CC(OCCCCC)OC(C=CCCC(OCCCCCC)OCCCCCC)OCCCCC)OCCCCCC
InChIInChI=1S/C46H90O7/c1-7-13-19-29-39-47-43(48-40-30-20-14-8-2)33-23-25-35-45(51-37-27-17-11-5)53-46(52-38-28-18-12-6)36-26-24-34-44(49-41-31-21-15-9-3)50-42-32-22-16-10-4/h25-26,35-36,43-46H,7-24,27-34,37-42H2,1-6H3
InChIKeyYIELYCIVGDSTHM-UHFFFAOYSA-N
XLogP13.78
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.22
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
CID 162350324
1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane
CID 162350578
1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane
CID 162350456
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-ethoxy-1-(1-ethoxy-8,8-dihexoxyoct-2-enoxy)-8,8-dihexoxyoct-2-ene
CID 162350665

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene?
The IUPAC name of 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene (CID 162350663) is 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene.
What is the SMILES notation for 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene?
The canonical SMILES for 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene is CCCCCCOC(CCC=CC(OCCCCC)OC(C=CCCC(OCCCCCC)OCCCCCC)OCCCCC)OCCCCCC.
What is the InChIKey of 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene?
The InChIKey is YIELYCIVGDSTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O7/c1-7-13-19-29-39-47-43(48-40-30-20-14-8-2)33-23-25-35-45(51-37-27-17-11-5)53-46(52-38-28-18-12-6)36-26-24-34-44(49-41-31-21-15-9-3)50-42-32-22-16-10-4/h25-26,35-36,43-46H,7-24,27-34,37-42H2,1-6H3.
What are the key properties of 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene?
1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene has a molecular weight of 755.22 g/mol, XLogP of 13.78, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene is sourced from PubChem (CID 162350663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).