13,17,21-trimethyldocosa-12,16,20-trien-11-one

C25H44O — CID 73023755

IUPAC13,17,21-trimethyldocosa-12,16,20-trien-11-one
SMILESCCCCCCCCCCC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H44O/c1-6-7-8-9-10-11-12-13-20-25(26)21-24(5)19-15-18-23(4)17-14-16-22(2)3/h16,18,21H,6-15,17,19-20H2,1-5H3
InChIKeyPMRODDNBQZPVTE-UHFFFAOYSA-N
MW360.63 g/mol
LogP8.51
Rot. Bonds16

About 13,17,21-trimethyldocosa-12,16,20-trien-11-one

13,17,21-trimethyldocosa-12,16,20-trien-11-one (PubChem CID 73023755) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 13,17,21-trimethyldocosa-12,16,20-trien-11-one.

Molecular Properties

Compound Name13,17,21-trimethyldocosa-12,16,20-trien-11-one
PubChem CID73023755
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name13,17,21-trimethyldocosa-12,16,20-trien-11-one
SMILESCCCCCCCCCCC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H44O/c1-6-7-8-9-10-11-12-13-20-25(26)21-24(5)19-15-18-23(4)17-14-16-22(2)3/h16,18,21H,6-15,17,19-20H2,1-5H3
InChIKeyPMRODDNBQZPVTE-UHFFFAOYSA-N
XLogP8.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 58.51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,17,21-trimethyldocosa-12,16,20-trien-11-one?
The IUPAC name of 13,17,21-trimethyldocosa-12,16,20-trien-11-one (CID 73023755) is 13,17,21-trimethyldocosa-12,16,20-trien-11-one.
What is the SMILES notation for 13,17,21-trimethyldocosa-12,16,20-trien-11-one?
The canonical SMILES for 13,17,21-trimethyldocosa-12,16,20-trien-11-one is CCCCCCCCCCC(=O)C=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 13,17,21-trimethyldocosa-12,16,20-trien-11-one?
The InChIKey is PMRODDNBQZPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O/c1-6-7-8-9-10-11-12-13-20-25(26)21-24(5)19-15-18-23(4)17-14-16-22(2)3/h16,18,21H,6-15,17,19-20H2,1-5H3.
What are the key properties of 13,17,21-trimethyldocosa-12,16,20-trien-11-one?
13,17,21-trimethyldocosa-12,16,20-trien-11-one has a molecular weight of 360.63 g/mol, XLogP of 8.51, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17,21-trimethyldocosa-12,16,20-trien-11-one is sourced from PubChem (CID 73023755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).