2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one

C23H38O — CID 141425986

IUPAC2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one
SMILESCC=CCCC=CCCC=CCCC=CCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C23H38O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(24)23(3,4)5/h6-7,10-11,14-15,18-19,21H,8-9,12-13,16-17,20H2,1-5H3
InChIKeyDTAVXKJROILPHT-UHFFFAOYSA-N
MW330.56 g/mol
LogP7.21
Rot. Bonds12

About 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one

2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one (PubChem CID 141425986) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one.

Molecular Properties

Compound Name2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one
PubChem CID141425986
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one
SMILESCC=CCCC=CCCC=CCCC=CCC(C)C(=O)C(C)(C)C
InChIInChI=1S/C23H38O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(24)23(3,4)5/h6-7,10-11,14-15,18-19,21H,8-9,12-13,16-17,20H2,1-5H3
InChIKeyDTAVXKJROILPHT-UHFFFAOYSA-N
XLogP7.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.21
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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Related Compounds

2,2,4-trimethylhept-6-en-3-one
CID 130027108
(2E,6Z,10E)-dodeca-2,6,10-triene
CID 12503721
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745
(2E,6E,10E,14E,18E,22E)-tetracosa-2,6,10,14,18,22-hexaene
CID 57417215
(E)-2-methylhex-4-enamide
CID 126589197
2,2-dimethyldodeca-4,6,10-trien-3-one
CID 149435269
2-methylpropyl 2-methylhex-4-enoate
CID 141352249
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
4-methyloct-6-en-3-one
CID 73301984
5,7,7-trimethyloctane-2,6-dione
CID 87142826
calcium;hydride;3-methylhept-5-en-2-one
CID 175109385
2,3-dimethylbutan-2-yl 2-methylhept-5-enoate
CID 141089805

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one?
The IUPAC name of 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one (CID 141425986) is 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one.
What is the SMILES notation for 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one?
The canonical SMILES for 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one is CC=CCCC=CCCC=CCCC=CCC(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one?
The InChIKey is DTAVXKJROILPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(24)23(3,4)5/h6-7,10-11,14-15,18-19,21H,8-9,12-13,16-17,20H2,1-5H3.
What are the key properties of 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one?
2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one has a molecular weight of 330.56 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one is sourced from PubChem (CID 141425986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).