7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one

C17H33NO — CID 138647294

IUPAC7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one
SMILESCCCCCC(C)C1C(C(C)C)CCCC(=O)N1C
InChIInChI=1S/C17H33NO/c1-6-7-8-10-14(4)17-15(13(2)3)11-9-12-16(19)18(17)5/h13-15,17H,6-12H2,1-5H3
InChIKeyJLUWNBFADDQMFT-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.49
Rot. Bonds6

About 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one

7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one (PubChem CID 138647294) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one
PubChem CID138647294
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one
SMILESCCCCCC(C)C1C(C(C)C)CCCC(=O)N1C
InChIInChI=1S/C17H33NO/c1-6-7-8-10-14(4)17-15(13(2)3)11-9-12-16(19)18(17)5/h13-15,17H,6-12H2,1-5H3
InChIKeyJLUWNBFADDQMFT-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.49
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 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one?
The IUPAC name of 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one (CID 138647294) is 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one.
What is the SMILES notation for 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one?
The canonical SMILES for 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one is CCCCCC(C)C1C(C(C)C)CCCC(=O)N1C.
What is the InChIKey of 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one?
The InChIKey is JLUWNBFADDQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO/c1-6-7-8-10-14(4)17-15(13(2)3)11-9-12-16(19)18(17)5/h13-15,17H,6-12H2,1-5H3.
What are the key properties of 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one?
7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one has a molecular weight of 267.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one is sourced from PubChem (CID 138647294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).