3-(3-ethylpentyl)-1,3-oxazepan-2-one

C12H23NO2 — CID 70290661

IUPAC3-(3-ethylpentyl)-1,3-oxazepan-2-one
SMILESCCC(CC)CCN1CCCCOC1=O
InChIInChI=1S/C12H23NO2/c1-3-11(4-2)7-9-13-8-5-6-10-15-12(13)14/h11H,3-10H2,1-2H3
InChIKeyMUSXPNANHFXVRX-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.05
Rot. Bonds5

About 3-(3-ethylpentyl)-1,3-oxazepan-2-one

3-(3-ethylpentyl)-1,3-oxazepan-2-one (PubChem CID 70290661) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(3-ethylpentyl)-1,3-oxazepan-2-one.

Molecular Properties

Compound Name3-(3-ethylpentyl)-1,3-oxazepan-2-one
PubChem CID70290661
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(3-ethylpentyl)-1,3-oxazepan-2-one
SMILESCCC(CC)CCN1CCCCOC1=O
InChIInChI=1S/C12H23NO2/c1-3-11(4-2)7-9-13-8-5-6-10-15-12(13)14/h11H,3-10H2,1-2H3
InChIKeyMUSXPNANHFXVRX-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentyl)-1,3-oxazepan-2-one?
The IUPAC name of 3-(3-ethylpentyl)-1,3-oxazepan-2-one (CID 70290661) is 3-(3-ethylpentyl)-1,3-oxazepan-2-one.
What is the SMILES notation for 3-(3-ethylpentyl)-1,3-oxazepan-2-one?
The canonical SMILES for 3-(3-ethylpentyl)-1,3-oxazepan-2-one is CCC(CC)CCN1CCCCOC1=O.
What is the InChIKey of 3-(3-ethylpentyl)-1,3-oxazepan-2-one?
The InChIKey is MUSXPNANHFXVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-11(4-2)7-9-13-8-5-6-10-15-12(13)14/h11H,3-10H2,1-2H3.
What are the key properties of 3-(3-ethylpentyl)-1,3-oxazepan-2-one?
3-(3-ethylpentyl)-1,3-oxazepan-2-one has a molecular weight of 213.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentyl)-1,3-oxazepan-2-one is sourced from PubChem (CID 70290661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).