8-[hydroxy(12-oxononadecan-2-yl)amino]octanal

C27H53NO3 — CID 142378829

IUPAC8-[hydroxy(12-oxononadecan-2-yl)amino]octanal
SMILESCCCCCCCC(=O)CCCCCCCCCC(C)N(O)CCCCCCCC=O
InChIInChI=1S/C27H53NO3/c1-3-4-5-11-17-22-27(30)23-18-13-8-6-7-12-16-21-26(2)28(31)24-19-14-9-10-15-20-25-29/h25-26,31H,3-24H2,1-2H3
InChIKeyIBMXQFBBUBDKQD-UHFFFAOYSA-N
MW439.73 g/mol
LogP8.05
Rot. Bonds25

About 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal

8-[hydroxy(12-oxononadecan-2-yl)amino]octanal (PubChem CID 142378829) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal.

Molecular Properties

Compound Name8-[hydroxy(12-oxononadecan-2-yl)amino]octanal
PubChem CID142378829
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name8-[hydroxy(12-oxononadecan-2-yl)amino]octanal
SMILESCCCCCCCC(=O)CCCCCCCCCC(C)N(O)CCCCCCCC=O
InChIInChI=1S/C27H53NO3/c1-3-4-5-11-17-22-27(30)23-18-13-8-6-7-12-16-21-26(2)28(31)24-19-14-9-10-15-20-25-29/h25-26,31H,3-24H2,1-2H3
InChIKeyIBMXQFBBUBDKQD-UHFFFAOYSA-N
XLogP8.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal?
The IUPAC name of 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal (CID 142378829) is 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal.
What is the SMILES notation for 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal?
The canonical SMILES for 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal is CCCCCCCC(=O)CCCCCCCCCC(C)N(O)CCCCCCCC=O.
What is the InChIKey of 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal?
The InChIKey is IBMXQFBBUBDKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-3-4-5-11-17-22-27(30)23-18-13-8-6-7-12-16-21-26(2)28(31)24-19-14-9-10-15-20-25-29/h25-26,31H,3-24H2,1-2H3.
What are the key properties of 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal?
8-[hydroxy(12-oxononadecan-2-yl)amino]octanal has a molecular weight of 439.73 g/mol, XLogP of 8.05, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy(12-oxononadecan-2-yl)amino]octanal is sourced from PubChem (CID 142378829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).