1,4,5,6,7-penta(propan-2-yl)azepan-2-one

C21H41NO — CID 153310445

IUPAC1,4,5,6,7-penta(propan-2-yl)azepan-2-one
SMILESCC(C)C1CC(=O)N(C(C)C)C(C(C)C)C(C(C)C)C1C(C)C
InChIInChI=1S/C21H41NO/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4/h12-17,19-21H,11H2,1-10H3
InChIKeySXJKZSGCVPKKJA-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.47
Rot. Bonds5

About 1,4,5,6,7-penta(propan-2-yl)azepan-2-one

1,4,5,6,7-penta(propan-2-yl)azepan-2-one (PubChem CID 153310445) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 1,4,5,6,7-penta(propan-2-yl)azepan-2-one.

Molecular Properties

Compound Name1,4,5,6,7-penta(propan-2-yl)azepan-2-one
PubChem CID153310445
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name1,4,5,6,7-penta(propan-2-yl)azepan-2-one
SMILESCC(C)C1CC(=O)N(C(C)C)C(C(C)C)C(C(C)C)C1C(C)C
InChIInChI=1S/C21H41NO/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4/h12-17,19-21H,11H2,1-10H3
InChIKeySXJKZSGCVPKKJA-UHFFFAOYSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7-penta(propan-2-yl)azepan-2-one?
The IUPAC name of 1,4,5,6,7-penta(propan-2-yl)azepan-2-one (CID 153310445) is 1,4,5,6,7-penta(propan-2-yl)azepan-2-one.
What is the SMILES notation for 1,4,5,6,7-penta(propan-2-yl)azepan-2-one?
The canonical SMILES for 1,4,5,6,7-penta(propan-2-yl)azepan-2-one is CC(C)C1CC(=O)N(C(C)C)C(C(C)C)C(C(C)C)C1C(C)C.
What is the InChIKey of 1,4,5,6,7-penta(propan-2-yl)azepan-2-one?
The InChIKey is SXJKZSGCVPKKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-12(2)17-11-18(23)22(16(9)10)21(15(7)8)20(14(5)6)19(17)13(3)4/h12-17,19-21H,11H2,1-10H3.
What are the key properties of 1,4,5,6,7-penta(propan-2-yl)azepan-2-one?
1,4,5,6,7-penta(propan-2-yl)azepan-2-one has a molecular weight of 323.57 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7-penta(propan-2-yl)azepan-2-one is sourced from PubChem (CID 153310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).