4-(2-ethylazepan-1-yl)-4-oxobutanoic acid

C12H21NO3 — CID 115910484

IUPAC4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
SMILESCCC1CCCCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-2-10-6-4-3-5-9-13(10)11(14)7-8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyNNBFUWDIGWEKGZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.03
Rot. Bonds4

About 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid

4-(2-ethylazepan-1-yl)-4-oxobutanoic acid (PubChem CID 115910484) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
PubChem CID115910484
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
SMILESCCC1CCCCCN1C(=O)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-2-10-6-4-3-5-9-13(10)11(14)7-8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyNNBFUWDIGWEKGZ-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 104689142
6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
CID 60973387
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
4-[(2S)-2-(ethoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129323090
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
1-(2-ethylpiperidin-1-yl)-4-methylpentan-1-one
CID 150449781
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid (CID 115910484) is 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid is CCC1CCCCCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid?
The InChIKey is NNBFUWDIGWEKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-10-6-4-3-5-9-13(10)11(14)7-8-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid?
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 115910484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).