5-hexylazepan-3-one

C12H23NO — CID 57136018

IUPAC5-hexylazepan-3-one
SMILESCCCCCCC1CCNCC(=O)C1
InChIInChI=1S/C12H23NO/c1-2-3-4-5-6-11-7-8-13-10-12(14)9-11/h11,13H,2-10H2,1H3
InChIKeyTVLZYGASWORURM-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.53
Rot. Bonds5

About 5-hexylazepan-3-one

5-hexylazepan-3-one (PubChem CID 57136018) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 5-hexylazepan-3-one.

Molecular Properties

Compound Name5-hexylazepan-3-one
PubChem CID57136018
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name5-hexylazepan-3-one
SMILESCCCCCCC1CCNCC(=O)C1
InChIInChI=1S/C12H23NO/c1-2-3-4-5-6-11-7-8-13-10-12(14)9-11/h11,13H,2-10H2,1H3
InChIKeyTVLZYGASWORURM-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecylpiperidine
CID 54096875
3-pentylcyclopentan-1-one
CID 11040911
4-heptylpiperidine;methane
CID 144690559
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
5-tridecylcyclohexane-1,3-dione
CID 71394051
5-(aminomethyl)azepan-3-one
CID 57274085
5-butoxyazepan-3-one
CID 118248089
(3S)-3-pentylpyrrolidine
CID 10261191
4-decylcyclohexan-1-one
CID 13479948
4-undecylcyclopentane-1,2-dione
CID 54303237
4-pentadecyloxepan-2-one
CID 132822140

Frequently Asked Questions

What is the IUPAC name of 5-hexylazepan-3-one?
The IUPAC name of 5-hexylazepan-3-one (CID 57136018) is 5-hexylazepan-3-one.
What is the SMILES notation for 5-hexylazepan-3-one?
The canonical SMILES for 5-hexylazepan-3-one is CCCCCCC1CCNCC(=O)C1.
What is the InChIKey of 5-hexylazepan-3-one?
The InChIKey is TVLZYGASWORURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-4-5-6-11-7-8-13-10-12(14)9-11/h11,13H,2-10H2,1H3.
What are the key properties of 5-hexylazepan-3-one?
5-hexylazepan-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylazepan-3-one is sourced from PubChem (CID 57136018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).