1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene

C50H98O7 — CID 162350291

IUPAC1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene
SMILESCCCCCCCCOC(CCCCC=CC(OC)OC(C=CCCCCC(OCCCCCCCC)OCCCCCCCC)OC)OCCCCCCCC
InChIInChI=1S/C50H98O7/c1-7-11-15-19-27-35-43-53-49(54-44-36-28-20-16-12-8-2)41-33-25-23-31-39-47(51-5)57-48(52-6)40-32-24-26-34-42-50(55-45-37-29-21-17-13-9-3)56-46-38-30-22-18-14-10-4/h31-32,39-40,47-50H,7-30,33-38,41-46H2,1-6H3
InChIKeySHCHTAXKVWSIFA-UHFFFAOYSA-N
MW811.33 g/mol
LogP15.34
Rot. Bonds48

About 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene

1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene (PubChem CID 162350291) has the molecular formula C50H98O7 and a molecular weight of 811.33 g/mol. Its IUPAC name is 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene.

Molecular Properties

Compound Name1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene
PubChem CID162350291
Molecular FormulaC50H98O7
Molecular Weight811.33 g/mol
Exact Mass810.73
IUPAC Name1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene
SMILESCCCCCCCCOC(CCCCC=CC(OC)OC(C=CCCCCC(OCCCCCCCC)OCCCCCCCC)OC)OCCCCCCCC
InChIInChI=1S/C50H98O7/c1-7-11-15-19-27-35-43-53-49(54-44-36-28-20-16-12-8-2)41-33-25-23-31-39-47(51-5)57-48(52-6)40-32-24-26-34-42-50(55-45-37-29-21-17-13-9-3)56-46-38-30-22-18-14-10-4/h31-32,39-40,47-50H,7-30,33-38,41-46H2,1-6H3
InChIKeySHCHTAXKVWSIFA-UHFFFAOYSA-N
XLogP15.34
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.33
LogP ≤ 515.34
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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Launch Full Analysis

Related Compounds

1-[1-decoxy-8-(8,8-didecoxy-1-methoxyoct-2-enoxy)-8-methoxyoct-6-enoxy]decane
CID 162350322
1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
CID 163287779
12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene
CID 162350514
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
CID 162350306
1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene
CID 162350477
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
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-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene?
The IUPAC name of 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene (CID 162350291) is 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene.
What is the SMILES notation for 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene?
The canonical SMILES for 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene is CCCCCCCCOC(CCCCC=CC(OC)OC(C=CCCCCC(OCCCCCCCC)OCCCCCCCC)OC)OCCCCCCCC.
What is the InChIKey of 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene?
The InChIKey is SHCHTAXKVWSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O7/c1-7-11-15-19-27-35-43-53-49(54-44-36-28-20-16-12-8-2)41-33-25-23-31-39-47(51-5)57-48(52-6)40-32-24-26-34-42-50(55-45-37-29-21-17-13-9-3)56-46-38-30-22-18-14-10-4/h31-32,39-40,47-50H,7-30,33-38,41-46H2,1-6H3.
What are the key properties of 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene?
1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene has a molecular weight of 811.33 g/mol, XLogP of 15.34, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene is sourced from PubChem (CID 162350291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).