7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol

C13H27NO2 — CID 131977997

IUPAC7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol
SMILESCCC1OCC(O)NC(C(C)C)C1C(C)C
InChIInChI=1S/C13H27NO2/c1-6-10-12(8(2)3)13(9(4)5)14-11(15)7-16-10/h8-15H,6-7H2,1-5H3
InChIKeyCRRCKBBSYWOVFR-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.00
Rot. Bonds3

About 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol

7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol (PubChem CID 131977997) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol.

Molecular Properties

Compound Name7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol
PubChem CID131977997
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol
SMILESCCC1OCC(O)NC(C(C)C)C1C(C)C
InChIInChI=1S/C13H27NO2/c1-6-10-12(8(2)3)13(9(4)5)14-11(15)7-16-10/h8-15H,6-7H2,1-5H3
InChIKeyCRRCKBBSYWOVFR-UHFFFAOYSA-N
XLogP2.00
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol?
The IUPAC name of 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol (CID 131977997) is 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol.
What is the SMILES notation for 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol?
The canonical SMILES for 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol is CCC1OCC(O)NC(C(C)C)C1C(C)C.
What is the InChIKey of 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol?
The InChIKey is CRRCKBBSYWOVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-10-12(8(2)3)13(9(4)5)14-11(15)7-16-10/h8-15H,6-7H2,1-5H3.
What are the key properties of 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol?
7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol has a molecular weight of 229.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,6-di(propan-2-yl)-1,4-oxazepan-3-ol is sourced from PubChem (CID 131977997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).