(6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one

C29H44O — CID 14544618

IUPAC(6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one
SMILESC#CC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H44O/c1-8-29(30)23-22-28(7)21-13-19-26(5)16-10-9-15-25(4)18-12-20-27(6)17-11-14-24(2)3/h1,14-16,20-21H,9-13,17-19,22-23H2,2-7H3/b25-15+,26-16+,27-20+,28-21+
InChIKeyFWEQWEHMDNEBGX-BANQPHDMSA-N
MW408.67 g/mol
LogP8.84
Rot. Bonds15

About (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one

(6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one (PubChem CID 14544618) has the molecular formula C29H44O and a molecular weight of 408.67 g/mol. Its IUPAC name is (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one.

Molecular Properties

Compound Name(6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one
PubChem CID14544618
Molecular FormulaC29H44O
Molecular Weight408.67 g/mol
Exact Mass408.34
IUPAC Name(6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one
SMILESC#CC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H44O/c1-8-29(30)23-22-28(7)21-13-19-26(5)16-10-9-15-25(4)18-12-20-27(6)17-11-14-24(2)3/h1,14-16,20-21H,9-13,17-19,22-23H2,2-7H3/b25-15+,26-16+,27-20+,28-21+
InChIKeyFWEQWEHMDNEBGX-BANQPHDMSA-N
XLogP8.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 58.84
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
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(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
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Frequently Asked Questions

What is the IUPAC name of (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one?
The IUPAC name of (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one (CID 14544618) is (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one.
What is the SMILES notation for (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one?
The canonical SMILES for (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one is C#CC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one?
The InChIKey is FWEQWEHMDNEBGX-BANQPHDMSA-N. The full InChI is InChI=1S/C29H44O/c1-8-29(30)23-22-28(7)21-13-19-26(5)16-10-9-15-25(4)18-12-20-27(6)17-11-14-24(2)3/h1,14-16,20-21H,9-13,17-19,22-23H2,2-7H3/b25-15+,26-16+,27-20+,28-21+.
What are the key properties of (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one?
(6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one has a molecular weight of 408.67 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,14E,18E)-6,10,15,19,23-pentamethyltetracosa-6,10,14,18,22-pentaen-1-yn-3-one is sourced from PubChem (CID 14544618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).