1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one

C9H17NO3 — CID 130942762

IUPAC1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one
SMILESCCC(=O)CN1CCOCC(O)C1
InChIInChI=1S/C9H17NO3/c1-2-8(11)5-10-3-4-13-7-9(12)6-10/h9,12H,2-7H2,1H3
InChIKeyQKTWVTGNYQXAOH-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.34
Rot. Bonds3

About 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one

1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one (PubChem CID 130942762) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one
PubChem CID130942762
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one
SMILESCCC(=O)CN1CCOCC(O)C1
InChIInChI=1S/C9H17NO3/c1-2-8(11)5-10-3-4-13-7-9(12)6-10/h9,12H,2-7H2,1H3
InChIKeyQKTWVTGNYQXAOH-UHFFFAOYSA-N
XLogP-0.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylmorpholin-4-yl)butan-2-one
CID 62040570
4-(2-oxobutyl)morpholine-2-carbonitrile
CID 79675265
4-prop-2-ynyl-1,4-oxazepan-6-ol
CID 130961392
2-(6-methyl-1,4-oxazepan-4-yl)acetic acid
CID 131059180
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
1-(3-methylpiperidin-1-yl)butan-2-one
CID 62039923
ethane;4-methyl-1,4-oxazepan-6-ol
CID 169236342
6-hydroxy-1,4-oxazepane-4-carboxamide
CID 130942569
6-hydroxy-N-methyl-1,4-oxazepane-4-carboxamide
CID 131062493
1-(3-hydroxypyrrolidin-1-yl)propan-2-one
CID 23388482
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,4-oxazepan-6-ol
CID 162798872

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one?
The IUPAC name of 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one (CID 130942762) is 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one.
What is the SMILES notation for 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one?
The canonical SMILES for 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one is CCC(=O)CN1CCOCC(O)C1.
What is the InChIKey of 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one?
The InChIKey is QKTWVTGNYQXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-8(11)5-10-3-4-13-7-9(12)6-10/h9,12H,2-7H2,1H3.
What are the key properties of 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one?
1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one has a molecular weight of 187.24 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one is sourced from PubChem (CID 130942762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).