1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne

C25H38O6 — CID 75069518

IUPAC1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne
SMILESCCCC(C=CC=CC=CC#CC#CCCCOCOCCOC)OCOCCOC
InChIInChI=1S/C25H38O6/c1-4-16-25(31-24-30-22-20-27-3)17-14-12-10-8-6-5-7-9-11-13-15-18-28-23-29-21-19-26-2/h6,8,10,12,14,17,25H,4,13,15-16,18-24H2,1-3H3
InChIKeyZJFBOGBITGUVQR-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.88
Rot. Bonds19

About 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne

1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne (PubChem CID 75069518) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne.

Molecular Properties

Compound Name1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne
PubChem CID75069518
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne
SMILESCCCC(C=CC=CC=CC#CC#CCCCOCOCCOC)OCOCCOC
InChIInChI=1S/C25H38O6/c1-4-16-25(31-24-30-22-20-27-3)17-14-12-10-8-6-5-7-9-11-13-15-18-28-23-29-21-19-26-2/h6,8,10,12,14,17,25H,4,13,15-16,18-24H2,1-3H3
InChIKeyZJFBOGBITGUVQR-UHFFFAOYSA-N
XLogP3.88
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne?
The IUPAC name of 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne (CID 75069518) is 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne.
What is the SMILES notation for 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne?
The canonical SMILES for 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne is CCCC(C=CC=CC=CC#CC#CCCCOCOCCOC)OCOCCOC.
What is the InChIKey of 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne?
The InChIKey is ZJFBOGBITGUVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-4-16-25(31-24-30-22-20-27-3)17-14-12-10-8-6-5-7-9-11-13-15-18-28-23-29-21-19-26-2/h6,8,10,12,14,17,25H,4,13,15-16,18-24H2,1-3H3.
What are the key properties of 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne?
1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne has a molecular weight of 434.57 g/mol, XLogP of 3.88, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne is sourced from PubChem (CID 75069518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).