1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one

C13H25NO2 — CID 78992720

IUPAC1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(C(C)C(C)O)CC1
InChIInChI=1S/C13H25NO2/c1-4-5-12-6-7-13(16)14(9-8-12)10(2)11(3)15/h10-12,15H,4-9H2,1-3H3
InChIKeySMRTYAVQJONKOX-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.18
Rot. Bonds4

About 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one

1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one (PubChem CID 78992720) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one
PubChem CID78992720
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one
SMILESCCCC1CCC(=O)N(C(C)C(C)O)CC1
InChIInChI=1S/C13H25NO2/c1-4-5-12-6-7-13(16)14(9-8-12)10(2)11(3)15/h10-12,15H,4-9H2,1-3H3
InChIKeySMRTYAVQJONKOX-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one (CID 78992720) is 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one is CCCC1CCC(=O)N(C(C)C(C)O)CC1.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one?
The InChIKey is SMRTYAVQJONKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-12-6-7-13(16)14(9-8-12)10(2)11(3)15/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one?
1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-5-propylazepan-2-one is sourced from PubChem (CID 78992720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).