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

C52H102O7 — CID 175173935

IUPAC1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene
SMILESCCCCCCCCC(OCCCCCCC)=C(COCOCOCC(OCCCCCCC)=C(CCCCCCCC)OCCCCCCC)OCCCCCCC
InChIInChI=1S/C52H102O7/c1-7-13-19-25-27-33-39-49(56-41-35-29-21-15-9-3)51(58-43-37-31-23-17-11-5)45-53-47-55-48-54-46-52(59-44-38-32-24-18-12-6)50(40-34-28-26-20-14-8-2)57-42-36-30-22-16-10-4/h7-48H2,1-6H3
InChIKeyJFFCJUWDIBAWRJ-UHFFFAOYSA-N
MW839.38 g/mol
LogP16.82
Rot. Bonds50

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

1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene (PubChem CID 175173935) has the molecular formula C52H102O7 and a molecular weight of 839.38 g/mol. Its IUPAC name is 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene.

Molecular Properties

Compound Name1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene
PubChem CID175173935
Molecular FormulaC52H102O7
Molecular Weight839.38 g/mol
Exact Mass838.76
IUPAC Name1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene
SMILESCCCCCCCCC(OCCCCCCC)=C(COCOCOCC(OCCCCCCC)=C(CCCCCCCC)OCCCCCCC)OCCCCCCC
InChIInChI=1S/C52H102O7/c1-7-13-19-25-27-33-39-49(56-41-35-29-21-15-9-3)51(58-43-37-31-23-17-11-5)45-53-47-55-48-54-46-52(59-44-38-32-24-18-12-6)50(40-34-28-26-20-14-8-2)57-42-36-30-22-16-10-4/h7-48H2,1-6H3
InChIKeyJFFCJUWDIBAWRJ-UHFFFAOYSA-N
XLogP16.82
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.38
LogP ≤ 516.82
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-diheptoxyhexadec-2-enoxymethoxymethoxy)-2,3-diheptoxyhexadec-2-ene
CID 175225173
2,3-dibutoxy-1-(2,3-dibutoxyoctadec-2-enoxymethoxymethoxy)octadec-2-ene
CID 175225416
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
1-(heptoxymethoxy)-1,2-dipentoxyhept-1-ene
CID 166757816
6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
CID 175225279
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene?
The IUPAC name of 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene (CID 175173935) is 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene.
What is the SMILES notation for 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene?
The canonical SMILES for 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene is CCCCCCCCC(OCCCCCCC)=C(COCOCOCC(OCCCCCCC)=C(CCCCCCCC)OCCCCCCC)OCCCCCCC.
What is the InChIKey of 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene?
The InChIKey is JFFCJUWDIBAWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102O7/c1-7-13-19-25-27-33-39-49(56-41-35-29-21-15-9-3)51(58-43-37-31-23-17-11-5)45-53-47-55-48-54-46-52(59-44-38-32-24-18-12-6)50(40-34-28-26-20-14-8-2)57-42-36-30-22-16-10-4/h7-48H2,1-6H3.
What are the key properties of 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene?
1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene has a molecular weight of 839.38 g/mol, XLogP of 16.82, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diheptoxyundec-2-enoxymethoxymethoxy)-2,3-diheptoxyundec-2-ene is sourced from PubChem (CID 175173935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).