2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene

C54H106O7 — CID 175225416

IUPAC2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene
SMILESCCCCCCCCCCCCCCCC(OCCCC)=C(COCOCOCC(OCCCC)=C(CCCCCCCCCCCCCCC)OCCCC)OCCCC
InChIInChI=1S/C54H106O7/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-51(58-43-15-9-3)53(60-45-17-11-5)47-55-49-57-50-56-48-54(61-46-18-12-6)52(59-44-16-10-4)42-40-38-36-34-32-30-28-26-24-22-20-14-8-2/h7-50H2,1-6H3
InChIKeyULHPVCUGOYLVAZ-UHFFFAOYSA-N
MW867.43 g/mol
LogP17.60
Rot. Bonds52

About 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene

2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene (PubChem CID 175225416) has the molecular formula C54H106O7 and a molecular weight of 867.43 g/mol. Its IUPAC name is 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene.

Molecular Properties

Compound Name2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene
PubChem CID175225416
Molecular FormulaC54H106O7
Molecular Weight867.43 g/mol
Exact Mass866.79
IUPAC Name2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene
SMILESCCCCCCCCCCCCCCCC(OCCCC)=C(COCOCOCC(OCCCC)=C(CCCCCCCCCCCCCCC)OCCCC)OCCCC
InChIInChI=1S/C54H106O7/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-51(58-43-15-9-3)53(60-45-17-11-5)47-55-49-57-50-56-48-54(61-46-18-12-6)52(59-44-16-10-4)42-40-38-36-34-32-30-28-26-24-22-20-14-8-2/h7-50H2,1-6H3
InChIKeyULHPVCUGOYLVAZ-UHFFFAOYSA-N
XLogP17.60
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.43
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-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-(2,3-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene
CID 175225173
1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene
CID 175173935
1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene
CID 175225369
1-(2,3-dipropoxydodec-2-enoxymethoxymethoxy)-2,3-dipropoxydodec-2-ene
CID 175164389
1-(2,3-diethoxyundec-2-enoxymethoxymethoxy)-2,3-diethoxyundec-2-ene
CID 175171345
1-[2,3-bis(pentylperoxy)non-2-enoxymethoxymethoxy]-2,3-bis(pentylperoxy)non-2-ene
CID 175169918
(Z)-1,2-dibutoxy-1-(methoxymethoxy)oct-1-ene
CID 166758082
1,2-dibutoxy-1-(methoxymethoxy)oct-1-ene
CID 166758083
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
CID 166757816
(Z)-1,2-dibutoxy-1-(methoxymethoxy)dec-1-ene
CID 166757933
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene?
The IUPAC name of 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene (CID 175225416) is 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene.
What is the SMILES notation for 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene?
The canonical SMILES for 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene is CCCCCCCCCCCCCCCC(OCCCC)=C(COCOCOCC(OCCCC)=C(CCCCCCCCCCCCCCC)OCCCC)OCCCC.
What is the InChIKey of 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene?
The InChIKey is ULHPVCUGOYLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O7/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-51(58-43-15-9-3)53(60-45-17-11-5)47-55-49-57-50-56-48-54(61-46-18-12-6)52(59-44-16-10-4)42-40-38-36-34-32-30-28-26-24-22-20-14-8-2/h7-50H2,1-6H3.
What are the key properties of 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene?
2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene has a molecular weight of 867.43 g/mol, XLogP of 17.60, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene is sourced from PubChem (CID 175225416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).