3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal

C21H41NO3 — CID 142247805

IUPAC3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal
SMILESCNCCCC(C)CCCC(C)CC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H41NO3/c1-16(11-8-13-22-6)9-7-10-17(2)15-18(3)20(25)21(4,5)19(24)12-14-23/h14,16-19,22,24H,7-13,15H2,1-6H3
InChIKeyYYVCXTOCZZXDLT-UHFFFAOYSA-N
MW355.56 g/mol
LogP4.00
Rot. Bonds15

About 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal

3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal (PubChem CID 142247805) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal.

Molecular Properties

Compound Name3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal
PubChem CID142247805
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal
SMILESCNCCCC(C)CCCC(C)CC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H41NO3/c1-16(11-8-13-22-6)9-7-10-17(2)15-18(3)20(25)21(4,5)19(24)12-14-23/h14,16-19,22,24H,7-13,15H2,1-6H3
InChIKeyYYVCXTOCZZXDLT-UHFFFAOYSA-N
XLogP4.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal?
The IUPAC name of 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal (CID 142247805) is 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal.
What is the SMILES notation for 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal?
The canonical SMILES for 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal is CNCCCC(C)CCCC(C)CC(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal?
The InChIKey is YYVCXTOCZZXDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-16(11-8-13-22-6)9-7-10-17(2)15-18(3)20(25)21(4,5)19(24)12-14-23/h14,16-19,22,24H,7-13,15H2,1-6H3.
What are the key properties of 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal?
3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal has a molecular weight of 355.56 g/mol, XLogP of 4.00, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal is sourced from PubChem (CID 142247805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).