1-methyltricosane-1,6,12,19-tetracarbaldehyde

C28H50O4 — CID 174477373

IUPAC1-methyltricosane-1,6,12,19-tetracarbaldehyde
SMILESCCCCC(C=O)CCCCCCC(C=O)CCCCCC(C=O)CCCCC(C)C=O
InChIInChI=1S/C28H50O4/c1-3-4-15-26(22-30)16-8-5-6-9-17-27(23-31)18-10-7-11-19-28(24-32)20-13-12-14-25(2)21-29/h21-28H,3-20H2,1-2H3
InChIKeyPKOGLVLLIUBUMU-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.31
Rot. Bonds25

About 1-methyltricosane-1,6,12,19-tetracarbaldehyde

1-methyltricosane-1,6,12,19-tetracarbaldehyde (PubChem CID 174477373) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 1-methyltricosane-1,6,12,19-tetracarbaldehyde.

Molecular Properties

Compound Name1-methyltricosane-1,6,12,19-tetracarbaldehyde
PubChem CID174477373
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name1-methyltricosane-1,6,12,19-tetracarbaldehyde
SMILESCCCCC(C=O)CCCCCCC(C=O)CCCCCC(C=O)CCCCC(C)C=O
InChIInChI=1S/C28H50O4/c1-3-4-15-26(22-30)16-8-5-6-9-17-27(23-31)18-10-7-11-19-28(24-32)20-13-12-14-25(2)21-29/h21-28H,3-20H2,1-2H3
InChIKeyPKOGLVLLIUBUMU-UHFFFAOYSA-N
XLogP7.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecanal
CID 87784106
magnesium;hydride;2-methylhexanal
CID 175489752
(2S,6S,10S,14S)-2,6,10,14-tetramethylhenicosanal
CID 139263692
2-methyldecanal;undecanal
CID 159845344
2-methylundecanal;tetradecanal
CID 87951053
(2S,6S)-6-hydroxy-2-methyldodecanal
CID 101186421
2-ethylheptadecanal
CID 18629573
2-(6-chlorohexyl)dodecanal
CID 175197438
2-undecylpentadecanedial
CID 91207185
2-(2-chloroethyl)decanal
CID 175197412
2,9-dimethyldecanal
CID 21437669
2-(2-aminoethyl)heptanal
CID 163417417

Frequently Asked Questions

What is the IUPAC name of 1-methyltricosane-1,6,12,19-tetracarbaldehyde?
The IUPAC name of 1-methyltricosane-1,6,12,19-tetracarbaldehyde (CID 174477373) is 1-methyltricosane-1,6,12,19-tetracarbaldehyde.
What is the SMILES notation for 1-methyltricosane-1,6,12,19-tetracarbaldehyde?
The canonical SMILES for 1-methyltricosane-1,6,12,19-tetracarbaldehyde is CCCCC(C=O)CCCCCCC(C=O)CCCCCC(C=O)CCCCC(C)C=O.
What is the InChIKey of 1-methyltricosane-1,6,12,19-tetracarbaldehyde?
The InChIKey is PKOGLVLLIUBUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-4-15-26(22-30)16-8-5-6-9-17-27(23-31)18-10-7-11-19-28(24-32)20-13-12-14-25(2)21-29/h21-28H,3-20H2,1-2H3.
What are the key properties of 1-methyltricosane-1,6,12,19-tetracarbaldehyde?
1-methyltricosane-1,6,12,19-tetracarbaldehyde has a molecular weight of 450.70 g/mol, XLogP of 7.31, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyltricosane-1,6,12,19-tetracarbaldehyde is sourced from PubChem (CID 174477373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).