4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid

C13H21NO3 — CID 77064595

IUPAC4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(C)(C)CCC1=O
InChIInChI=1S/C13H21NO3/c1-10(8-12(16)17)9-14-7-6-13(2,3)5-4-11(14)15/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyPGDTTZYKRDXPPR-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.06
Rot. Bonds3

About 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid

4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77064595) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
PubChem CID77064595
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(C)(C)CCC1=O
InChIInChI=1S/C13H21NO3/c1-10(8-12(16)17)9-14-7-6-13(2,3)5-4-11(14)15/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyPGDTTZYKRDXPPR-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
CID 77005760
1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284577
1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one
CID 103935407
1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284383
1-[(2R)-2-aminopropyl]-5,5-dimethylazepan-2-one
CID 103934843
ethyl (E)-4-(5,5-dimethyl-2-oxoazepan-1-yl)but-2-enoate
CID 80546657
4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid
CID 79936010
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
CID 77111230
4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
CID 77006120
5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one
CID 65284040
1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284721
4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
CID 65284670

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid (CID 77064595) is 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCC(C)(C)CCC1=O.
What is the InChIKey of 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is PGDTTZYKRDXPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(8-12(16)17)9-14-7-6-13(2,3)5-4-11(14)15/h8H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid?
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77064595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).