5-butoxyazepan-3-one

C10H19NO2 — CID 118248089

IUPAC5-butoxyazepan-3-one
SMILESCCCCOC1CCNCC(=O)C1
InChIInChI=1S/C10H19NO2/c1-2-3-6-13-10-4-5-11-8-9(12)7-10/h10-11H,2-8H2,1H3
InChIKeyANFZLBCLOLRWNK-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.12
Rot. Bonds4

About 5-butoxyazepan-3-one

5-butoxyazepan-3-one (PubChem CID 118248089) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 5-butoxyazepan-3-one.

Molecular Properties

Compound Name5-butoxyazepan-3-one
PubChem CID118248089
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name5-butoxyazepan-3-one
SMILESCCCCOC1CCNCC(=O)C1
InChIInChI=1S/C10H19NO2/c1-2-3-6-13-10-4-5-11-8-9(12)7-10/h10-11H,2-8H2,1H3
InChIKeyANFZLBCLOLRWNK-UHFFFAOYSA-N
XLogP1.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxypiperidine
CID 43167830
5-hexylazepan-3-one
CID 57136018
1-butyl-3-(2-piperidin-4-yloxyethyl)urea
CID 55252329
heptoxycyclopropane
CID 54099544
N-(3-piperidin-4-yloxypropyl)butane-1-sulfonamide
CID 63869320
butoxycyclobutane
CID 54057236
(4R)-4-nonoxyoxetan-2-one
CID 175477617
pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467
1-ethoxy-4-hexoxycyclohexane
CID 147022477
4-(4-octoxyphenyl)piperidine
CID 90176821
(3R)-3-propoxypyrrolidine;hydrochloride
CID 138393556

Frequently Asked Questions

What is the IUPAC name of 5-butoxyazepan-3-one?
The IUPAC name of 5-butoxyazepan-3-one (CID 118248089) is 5-butoxyazepan-3-one.
What is the SMILES notation for 5-butoxyazepan-3-one?
The canonical SMILES for 5-butoxyazepan-3-one is CCCCOC1CCNCC(=O)C1.
What is the InChIKey of 5-butoxyazepan-3-one?
The InChIKey is ANFZLBCLOLRWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-3-6-13-10-4-5-11-8-9(12)7-10/h10-11H,2-8H2,1H3.
What are the key properties of 5-butoxyazepan-3-one?
5-butoxyazepan-3-one has a molecular weight of 185.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxyazepan-3-one is sourced from PubChem (CID 118248089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).