1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene

C50H98O7 — CID 175225369

IUPAC1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene
SMILESCCCCCCCCCCCCCCCC(OCCC)=C(COCOCOCC(OCCC)=C(CCCCCCCCCCCCCCC)OCCC)OCCC
InChIInChI=1S/C50H98O7/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-47(54-39-9-3)49(56-41-11-5)43-51-45-53-46-52-44-50(57-42-12-6)48(55-40-10-4)38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-46H2,1-6H3
InChIKeyBVQVOMJYGPGLFG-UHFFFAOYSA-N
MW811.33 g/mol
LogP16.04
Rot. Bonds48

About 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene

1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene (PubChem CID 175225369) has the molecular formula C50H98O7 and a molecular weight of 811.33 g/mol. Its IUPAC name is 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene.

Molecular Properties

Compound Name1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene
PubChem CID175225369
Molecular FormulaC50H98O7
Molecular Weight811.33 g/mol
Exact Mass810.73
IUPAC Name1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene
SMILESCCCCCCCCCCCCCCCC(OCCC)=C(COCOCOCC(OCCC)=C(CCCCCCCCCCCCCCC)OCCC)OCCC
InChIInChI=1S/C50H98O7/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-47(54-39-9-3)49(56-41-11-5)43-51-45-53-46-52-44-50(57-42-12-6)48(55-40-10-4)38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-46H2,1-6H3
InChIKeyBVQVOMJYGPGLFG-UHFFFAOYSA-N
XLogP16.04
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 ≤ 516.04
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'}

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Related Compounds

1-(2,3-dipropoxydodec-2-enoxymethoxymethoxy)-2,3-dipropoxydodec-2-ene
CID 175164389
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
2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene
CID 175225416
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
2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
CID 175225387
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
1-(butoxymethoxy)-1,2-dipropoxyhept-1-ene
CID 166757268
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
CID 166757816
1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
CID 175225384
1-methoxy-1-(1-methoxy-2,3-dipropoxydodec-2-enoxy)-2,3-dipropoxydodec-2-ene
CID 175164388

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene?
The IUPAC name of 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene (CID 175225369) is 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene.
What is the SMILES notation for 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene?
The canonical SMILES for 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene is CCCCCCCCCCCCCCCC(OCCC)=C(COCOCOCC(OCCC)=C(CCCCCCCCCCCCCCC)OCCC)OCCC.
What is the InChIKey of 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene?
The InChIKey is BVQVOMJYGPGLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O7/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-47(54-39-9-3)49(56-41-11-5)43-51-45-53-46-52-44-50(57-42-12-6)48(55-40-10-4)38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-46H2,1-6H3.
What are the key properties of 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene?
1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene has a molecular weight of 811.33 g/mol, XLogP of 16.04, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dipropoxyoctadec-2-enoxymethoxymethoxy)-2,3-dipropoxyoctadec-2-ene is sourced from PubChem (CID 175225369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).