3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one

C15H27NO2 — CID 90976163

IUPAC3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one
SMILESCC(C)CC1CC(C)(C)CC2OC(=O)N(C)CC12
InChIInChI=1S/C15H27NO2/c1-10(2)6-11-7-15(3,4)8-13-12(11)9-16(5)14(17)18-13/h10-13H,6-9H2,1-5H3
InChIKeySYRZQAGLKABCMJ-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.54
Rot. Bonds2

About 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one

3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one (PubChem CID 90976163) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one
PubChem CID90976163
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one
SMILESCC(C)CC1CC(C)(C)CC2OC(=O)N(C)CC12
InChIInChI=1S/C15H27NO2/c1-10(2)6-11-7-15(3,4)8-13-12(11)9-16(5)14(17)18-13/h10-13H,6-9H2,1-5H3
InChIKeySYRZQAGLKABCMJ-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one with MolForge

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Related Compounds

(5-Methyl-2-propan-2-ylcyclohexyl) piperidine-1-carboxylate
CID 10468204
ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 10659610
ethyl (4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 10825864
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] piperidine-1-carboxylate
CID 14709432
3,4a-Dimethyl-4,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one
CID 59871616
tert-butyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 135194473
tert-butyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 138732335
tert-butyl (4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 138732338
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] piperidine-1-carboxylate
CID 141175557
[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate
CID 142844206
ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 145428993
5,8-Dimethyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
CID 147751894

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one?
The IUPAC name of 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one (CID 90976163) is 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one.
What is the SMILES notation for 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one?
The canonical SMILES for 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one is CC(C)CC1CC(C)(C)CC2OC(=O)N(C)CC12.
What is the InChIKey of 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one?
The InChIKey is SYRZQAGLKABCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-10(2)6-11-7-15(3,4)8-13-12(11)9-16(5)14(17)18-13/h10-13H,6-9H2,1-5H3.
What are the key properties of 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one?
3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one has a molecular weight of 253.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-5-(2-methylpropyl)-4,4a,5,6,8,8a-hexahydrobenzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 90976163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).