3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one

C18H26O2 — CID 82247991

IUPAC3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
SMILESCC(C)CC(=O)c1cc(C(C)C)cc2c1OCCCC2
InChIInChI=1S/C18H26O2/c1-12(2)9-17(19)16-11-15(13(3)4)10-14-7-5-6-8-20-18(14)16/h10-13H,5-9H2,1-4H3
InChIKeyNASHPFUREJPHGM-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.75
Rot. Bonds4

About 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one

3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one (PubChem CID 82247991) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
PubChem CID82247991
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
SMILESCC(C)CC(=O)c1cc(C(C)C)cc2c1OCCCC2
InChIInChI=1S/C18H26O2/c1-12(2)9-17(19)16-11-15(13(3)4)10-14-7-5-6-8-20-18(14)16/h10-13H,5-9H2,1-4H3
InChIKeyNASHPFUREJPHGM-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one with MolForge

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Related Compounds

3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82244284
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one
CID 82244841
1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82251833
8-fluoro-6-propan-2-yl-3,4-dihydro-2H-chromene
CID 89290968
2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
CID 82245104
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
7-[3-[[(2R,3R)-3-hydroxy-2-methylbutyl]amino]prop-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
CID 68883250
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830
3-amino-1-(3,4-dihydro-2H-chromen-8-yl)pentan-1-one
CID 114748089
2-amino-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanol
CID 82242261
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one (CID 82247991) is 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one is CC(C)CC(=O)c1cc(C(C)C)cc2c1OCCCC2.
What is the InChIKey of 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
The InChIKey is NASHPFUREJPHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-12(2)9-17(19)16-11-15(13(3)4)10-14-7-5-6-8-20-18(14)16/h10-13H,5-9H2,1-4H3.
What are the key properties of 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one?
3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one is sourced from PubChem (CID 82247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).