1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene

C44H86O7 — CID 162350324

IUPAC1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
SMILESCCCCCCOC(CCC=CC(OCCCC)OC(C=CCCC(OCCCCCC)OCCCCCC)OCCCC)OCCCCCC
InChIInChI=1S/C44H86O7/c1-7-13-19-27-37-45-41(46-38-28-20-14-8-2)31-23-25-33-43(49-35-17-11-5)51-44(50-36-18-12-6)34-26-24-32-42(47-39-29-21-15-9-3)48-40-30-22-16-10-4/h25-26,33-34,41-44H,7-24,27-32,35-40H2,1-6H3
InChIKeyVMGRIUYDUHTODK-UHFFFAOYSA-N
MW727.17 g/mol
LogP13.00
Rot. Bonds42

About 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene

1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene (PubChem CID 162350324) has the molecular formula C44H86O7 and a molecular weight of 727.17 g/mol. Its IUPAC name is 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene.

Molecular Properties

Compound Name1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
PubChem CID162350324
Molecular FormulaC44H86O7
Molecular Weight727.17 g/mol
Exact Mass726.64
IUPAC Name1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
SMILESCCCCCCOC(CCC=CC(OCCCC)OC(C=CCCC(OCCCCCC)OCCCCCC)OCCCC)OCCCCCC
InChIInChI=1S/C44H86O7/c1-7-13-19-27-37-45-41(46-38-28-20-14-8-2)31-23-25-33-43(49-35-17-11-5)51-44(50-36-18-12-6)34-26-24-32-42(47-39-29-21-15-9-3)48-40-30-22-16-10-4/h25-26,33-34,41-44H,7-24,27-32,35-40H2,1-6H3
InChIKeyVMGRIUYDUHTODK-UHFFFAOYSA-N
XLogP13.00
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 513.00
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'}

Analyze 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene
CID 162350663
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
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
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
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene?
The IUPAC name of 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene (CID 162350324) is 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene.
What is the SMILES notation for 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene?
The canonical SMILES for 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene is CCCCCCOC(CCC=CC(OCCCC)OC(C=CCCC(OCCCCCC)OCCCCCC)OCCCC)OCCCCCC.
What is the InChIKey of 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene?
The InChIKey is VMGRIUYDUHTODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O7/c1-7-13-19-27-37-45-41(46-38-28-20-14-8-2)31-23-25-33-43(49-35-17-11-5)51-44(50-36-18-12-6)34-26-24-32-42(47-39-29-21-15-9-3)48-40-30-22-16-10-4/h25-26,33-34,41-44H,7-24,27-32,35-40H2,1-6H3.
What are the key properties of 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene?
1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene has a molecular weight of 727.17 g/mol, XLogP of 13.00, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene is sourced from PubChem (CID 162350324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).