1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane

C26H48O3 — CID 126727092

IUPAC1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane
SMILESC=COCC(C)(C)CCCCC(CCCCC(C)(C)COC=C)C(C)(C)OC=C
InChIInChI=1S/C26H48O3/c1-10-27-21-24(4,5)19-15-13-17-23(26(8,9)29-12-3)18-14-16-20-25(6,7)22-28-11-2/h10-12,23H,1-3,13-22H2,4-9H3
InChIKeyFZVMAZCKZSKVEM-UHFFFAOYSA-N
MW408.67 g/mol
LogP8.03
Rot. Bonds19

About 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane

1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane (PubChem CID 126727092) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane.

Molecular Properties

Compound Name1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane
PubChem CID126727092
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane
SMILESC=COCC(C)(C)CCCCC(CCCCC(C)(C)COC=C)C(C)(C)OC=C
InChIInChI=1S/C26H48O3/c1-10-27-21-24(4,5)19-15-13-17-23(26(8,9)29-12-3)18-14-16-20-25(6,7)22-28-11-2/h10-12,23H,1-3,13-22H2,4-9H3
InChIKeyFZVMAZCKZSKVEM-UHFFFAOYSA-N
XLogP8.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane?
The IUPAC name of 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane (CID 126727092) is 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane.
What is the SMILES notation for 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane?
The canonical SMILES for 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane is C=COCC(C)(C)CCCCC(CCCCC(C)(C)COC=C)C(C)(C)OC=C.
What is the InChIKey of 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane?
The InChIKey is FZVMAZCKZSKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3/c1-10-27-21-24(4,5)19-15-13-17-23(26(8,9)29-12-3)18-14-16-20-25(6,7)22-28-11-2/h10-12,23H,1-3,13-22H2,4-9H3.
What are the key properties of 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane?
1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane has a molecular weight of 408.67 g/mol, XLogP of 8.03, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis(ethenoxy)-7-(2-ethenoxypropan-2-yl)-2,2,12,12-tetramethyltridecane is sourced from PubChem (CID 126727092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).