1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one

C19H37NO — CID 66718998

IUPAC1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one
SMILESCCCCCN1CCC(C(C)(C)CC(C)(C)C)CCC1=O
InChIInChI=1S/C19H37NO/c1-7-8-9-13-20-14-12-16(10-11-17(20)21)19(5,6)15-18(2,3)4/h16H,7-15H2,1-6H3
InChIKeyRFHBHLCGUGYFEB-UHFFFAOYSA-N
MW295.51 g/mol
LogP5.27
Rot. Bonds6

About 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one

1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one (PubChem CID 66718998) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one.

Molecular Properties

Compound Name1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one
PubChem CID66718998
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Name1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one
SMILESCCCCCN1CCC(C(C)(C)CC(C)(C)C)CCC1=O
InChIInChI=1S/C19H37NO/c1-7-8-9-13-20-14-12-16(10-11-17(20)21)19(5,6)15-18(2,3)4/h16H,7-15H2,1-6H3
InChIKeyRFHBHLCGUGYFEB-UHFFFAOYSA-N
XLogP5.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one?
The IUPAC name of 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one (CID 66718998) is 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one.
What is the SMILES notation for 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one?
The canonical SMILES for 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one is CCCCCN1CCC(C(C)(C)CC(C)(C)C)CCC1=O.
What is the InChIKey of 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one?
The InChIKey is RFHBHLCGUGYFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO/c1-7-8-9-13-20-14-12-16(10-11-17(20)21)19(5,6)15-18(2,3)4/h16H,7-15H2,1-6H3.
What are the key properties of 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one?
1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one has a molecular weight of 295.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-5-(2,4,4-trimethylpentan-2-yl)azepan-2-one is sourced from PubChem (CID 66718998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).