3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane

C30H48O — CID 54208424

IUPAC3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C1COC1
InChIInChI=1S/C30H48O/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-22-30-23-31-24-30/h13-15,19-20,22H,7-12,16-18,21,23-24H2,1-6H3
InChIKeyPUERAZFQIXLYDR-UHFFFAOYSA-N
MW424.71 g/mol
LogP9.60
Rot. Bonds15

About 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane

3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane (PubChem CID 54208424) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane.

Molecular Properties

Compound Name3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane
PubChem CID54208424
Molecular FormulaC30H48O
Molecular Weight424.71 g/mol
Exact Mass424.37
IUPAC Name3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C1COC1
InChIInChI=1S/C30H48O/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-22-30-23-31-24-30/h13-15,19-20,22H,7-12,16-18,21,23-24H2,1-6H3
InChIKeyPUERAZFQIXLYDR-UHFFFAOYSA-N
XLogP9.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane?
The IUPAC name of 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane (CID 54208424) is 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane.
What is the SMILES notation for 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane?
The canonical SMILES for 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane is CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C1COC1.
What is the InChIKey of 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane?
The InChIKey is PUERAZFQIXLYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-22-30-23-31-24-30/h13-15,19-20,22H,7-12,16-18,21,23-24H2,1-6H3.
What are the key properties of 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane?
3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane has a molecular weight of 424.71 g/mol, XLogP of 9.60, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenylidene)oxetane is sourced from PubChem (CID 54208424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).