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

C60H118O7 — CID 175163933

IUPAC1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene
SMILESCCCCCCCCCCC(OCCCCCCCC)=C(COCOCOCC(OCCCCCCCC)=C(CCCCCCCCCC)OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C60H118O7/c1-7-13-19-25-31-33-35-41-47-57(64-49-43-37-27-21-15-9-3)59(66-51-45-39-29-23-17-11-5)53-61-55-63-56-62-54-60(67-52-46-40-30-24-18-12-6)58(65-50-44-38-28-22-16-10-4)48-42-36-34-32-26-20-14-8-2/h7-56H2,1-6H3
InChIKeyXIQDHHBOGMOECB-UHFFFAOYSA-N
MW951.60 g/mol
LogP19.94
Rot. Bonds58

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

1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene (PubChem CID 175163933) has the molecular formula C60H118O7 and a molecular weight of 951.60 g/mol. Its IUPAC name is 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene.

Molecular Properties

Compound Name1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene
PubChem CID175163933
Molecular FormulaC60H118O7
Molecular Weight951.60 g/mol
Exact Mass950.89
IUPAC Name1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene
SMILESCCCCCCCCCCC(OCCCCCCCC)=C(COCOCOCC(OCCCCCCCC)=C(CCCCCCCCCC)OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C60H118O7/c1-7-13-19-25-31-33-35-41-47-57(64-49-43-37-27-21-15-9-3)59(66-51-45-39-29-23-17-11-5)53-61-55-63-56-62-54-60(67-52-46-40-30-24-18-12-6)58(65-50-44-38-28-22-16-10-4)48-42-36-34-32-26-20-14-8-2/h7-56H2,1-6H3
InChIKeyXIQDHHBOGMOECB-UHFFFAOYSA-N
XLogP19.94
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.60
LogP ≤ 519.94
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene?
The IUPAC name of 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene (CID 175163933) is 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene.
What is the SMILES notation for 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene?
The canonical SMILES for 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene is CCCCCCCCCCC(OCCCCCCCC)=C(COCOCOCC(OCCCCCCCC)=C(CCCCCCCCCC)OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene?
The InChIKey is XIQDHHBOGMOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118O7/c1-7-13-19-25-31-33-35-41-47-57(64-49-43-37-27-21-15-9-3)59(66-51-45-39-29-23-17-11-5)53-61-55-63-56-62-54-60(67-52-46-40-30-24-18-12-6)58(65-50-44-38-28-22-16-10-4)48-42-36-34-32-26-20-14-8-2/h7-56H2,1-6H3.
What are the key properties of 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene?
1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene has a molecular weight of 951.60 g/mol, XLogP of 19.94, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dioctoxytridec-2-enoxymethoxymethoxy)-2,3-dioctoxytridec-2-ene is sourced from PubChem (CID 175163933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).