1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene

C66H130O7 — CID 163287779

IUPAC1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
SMILESCCCCCCCOC(CCCCCCCCCCCCCCC=CC(OC)OC(C=CCCCCCCCCCCCCCCC(OCCCCCCC)OCCCCCCC)OC)OCCCCCCC
InChIInChI=1S/C66H130O7/c1-7-11-15-43-51-59-69-65(70-60-52-44-16-12-8-2)57-49-41-37-33-29-25-21-19-23-27-31-35-39-47-55-63(67-5)73-64(68-6)56-48-40-36-32-28-24-20-22-26-30-34-38-42-50-58-66(71-61-53-45-17-13-9-3)72-62-54-46-18-14-10-4/h47-48,55-56,63-66H,7-46,49-54,57-62H2,1-6H3
InChIKeyQKDGPNFRBSZATI-UHFFFAOYSA-N
MW1035.76 g/mol
LogP21.58
Rot. Bonds64

About 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene

1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene (PubChem CID 163287779) has the molecular formula C66H130O7 and a molecular weight of 1035.76 g/mol. Its IUPAC name is 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene.

Molecular Properties

Compound Name1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
PubChem CID163287779
Molecular FormulaC66H130O7
Molecular Weight1035.76 g/mol
Exact Mass1034.98
IUPAC Name1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
SMILESCCCCCCCOC(CCCCCCCCCCCCCCC=CC(OC)OC(C=CCCCCCCCCCCCCCCC(OCCCCCCC)OCCCCCCC)OC)OCCCCCCC
InChIInChI=1S/C66H130O7/c1-7-11-15-43-51-59-69-65(70-60-52-44-16-12-8-2)57-49-41-37-33-29-25-21-19-23-27-31-35-39-47-55-63(67-5)73-64(68-6)56-48-40-36-32-28-24-20-22-26-30-34-38-42-50-58-66(71-61-53-45-17-13-9-3)72-62-54-46-18-14-10-4/h47-48,55-56,63-66H,7-46,49-54,57-62H2,1-6H3
InChIKeyQKDGPNFRBSZATI-UHFFFAOYSA-N
XLogP21.58
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds64
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.76
LogP ≤ 521.58
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-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene with MolForge

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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-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene
CID 162350291
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-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-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822

Frequently Asked Questions

What is the IUPAC name of 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene?
The IUPAC name of 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene (CID 163287779) is 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene.
What is the SMILES notation for 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene?
The canonical SMILES for 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene is CCCCCCCOC(CCCCCCCCCCCCCCC=CC(OC)OC(C=CCCCCCCCCCCCCCCC(OCCCCCCC)OCCCCCCC)OC)OCCCCCCC.
What is the InChIKey of 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene?
The InChIKey is QKDGPNFRBSZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130O7/c1-7-11-15-43-51-59-69-65(70-60-52-44-16-12-8-2)57-49-41-37-33-29-25-21-19-23-27-31-35-39-47-55-63(67-5)73-64(68-6)56-48-40-36-32-28-24-20-22-26-30-34-38-42-50-58-66(71-61-53-45-17-13-9-3)72-62-54-46-18-14-10-4/h47-48,55-56,63-66H,7-46,49-54,57-62H2,1-6H3.
What are the key properties of 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene?
1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene has a molecular weight of 1035.76 g/mol, XLogP of 21.58, 64 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene is sourced from PubChem (CID 163287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).