2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one

C17H27NO3 — CID 70954224

IUPAC2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one
SMILESCCC1(C)OC2C=CC(C)=CC2(C)N(CCCOC)C1=O
InChIInChI=1S/C17H27NO3/c1-6-17(4)15(19)18(10-7-11-20-5)16(3)12-13(2)8-9-14(16)21-17/h8-9,12,14H,6-7,10-11H2,1-5H3
InChIKeyYVZOESPLDJSXRF-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.69
Rot. Bonds5

About 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one

2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one (PubChem CID 70954224) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one
PubChem CID70954224
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one
SMILESCCC1(C)OC2C=CC(C)=CC2(C)N(CCCOC)C1=O
InChIInChI=1S/C17H27NO3/c1-6-17(4)15(19)18(10-7-11-20-5)16(3)12-13(2)8-9-14(16)21-17/h8-9,12,14H,6-7,10-11H2,1-5H3
InChIKeyYVZOESPLDJSXRF-UHFFFAOYSA-N
XLogP2.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one (CID 70954224) is 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one is CCC1(C)OC2C=CC(C)=CC2(C)N(CCCOC)C1=O.
What is the InChIKey of 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one?
The InChIKey is YVZOESPLDJSXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-17(4)15(19)18(10-7-11-20-5)16(3)12-13(2)8-9-14(16)21-17/h8-9,12,14H,6-7,10-11H2,1-5H3.
What are the key properties of 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one?
2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one has a molecular weight of 293.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methoxypropyl)-2,4a,6-trimethyl-8aH-1,4-benzoxazin-3-one is sourced from PubChem (CID 70954224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).