N-octan-2-ylformamide

C9H19NO — CID 11815987

IUPACN-octan-2-ylformamide
SMILESCCCCCCC(C)NC=O
InChIInChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)
InChIKeyYWFHDUFNGSJLTL-UHFFFAOYSA-N
MW157.26 g/mol
LogP2.09
Rot. Bonds7

About N-octan-2-ylformamide

N-octan-2-ylformamide (PubChem CID 11815987) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is N-octan-2-ylformamide.

Molecular Properties

Compound NameN-octan-2-ylformamide
PubChem CID11815987
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC NameN-octan-2-ylformamide
SMILESCCCCCCC(C)NC=O
InChIInChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)
InChIKeyYWFHDUFNGSJLTL-UHFFFAOYSA-N
XLogP2.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-octan-2-ylformamide?
The IUPAC name of N-octan-2-ylformamide (CID 11815987) is N-octan-2-ylformamide.
What is the SMILES notation for N-octan-2-ylformamide?
The canonical SMILES for N-octan-2-ylformamide is CCCCCCC(C)NC=O.
What is the InChIKey of N-octan-2-ylformamide?
The InChIKey is YWFHDUFNGSJLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11).
What are the key properties of N-octan-2-ylformamide?
N-octan-2-ylformamide has a molecular weight of 157.26 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-ylformamide is sourced from PubChem (CID 11815987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).