3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one

C19H33NO — CID 170037507

IUPAC3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one
SMILESCC1=C(C)C(C)(C)C(C(C)C)=C(C(C)C)N(C(C)C)C1=O
InChIInChI=1S/C19H33NO/c1-11(2)16-17(12(3)4)20(13(5)6)18(21)14(7)15(8)19(16,9)10/h11-13H,1-10H3
InChIKeyPCEWHMAEUOMVQN-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.17
Rot. Bonds3

About 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one

3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one (PubChem CID 170037507) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one.

Molecular Properties

Compound Name3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one
PubChem CID170037507
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one
SMILESCC1=C(C)C(C)(C)C(C(C)C)=C(C(C)C)N(C(C)C)C1=O
InChIInChI=1S/C19H33NO/c1-11(2)16-17(12(3)4)20(13(5)6)18(21)14(7)15(8)19(16,9)10/h11-13H,1-10H3
InChIKeyPCEWHMAEUOMVQN-UHFFFAOYSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
The IUPAC name of 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one (CID 170037507) is 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one.
What is the SMILES notation for 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
The canonical SMILES for 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one is CC1=C(C)C(C)(C)C(C(C)C)=C(C(C)C)N(C(C)C)C1=O.
What is the InChIKey of 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
The InChIKey is PCEWHMAEUOMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-11(2)16-17(12(3)4)20(13(5)6)18(21)14(7)15(8)19(16,9)10/h11-13H,1-10H3.
What are the key properties of 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one has a molecular weight of 291.48 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5-tetramethyl-1,6,7-tri(propan-2-yl)azepin-2-one is sourced from PubChem (CID 170037507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).