4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid

C16H29NO3 — CID 65283776

IUPAC4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3/c1-5-16(6-2,14(19)20)12-13(18)17-10-7-8-15(3,4)9-11-17/h5-12H2,1-4H3,(H,19,20)
InChIKeyXARFEPNJFRGWJA-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.31
Rot. Bonds5

About 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid

4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 65283776) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid
PubChem CID65283776
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3/c1-5-16(6-2,14(19)20)12-13(18)17-10-7-8-15(3,4)9-11-17/h5-12H2,1-4H3,(H,19,20)
InChIKeyXARFEPNJFRGWJA-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid (CID 65283776) is 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N1CCCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is XARFEPNJFRGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-16(6-2,14(19)20)12-13(18)17-10-7-8-15(3,4)9-11-17/h5-12H2,1-4H3,(H,19,20).
What are the key properties of 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid?
4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 65283776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).