2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid

C15H25NO3 — CID 77024575

IUPAC2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
SMILESCCCC1CCCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C15H25NO3/c1-4-6-13-7-5-9-16(10-8-13)14(17)11(2)12(3)15(18)19/h13H,4-10H2,1-3H3,(H,18,19)
InChIKeyLPDCCMHBFKFOPV-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.84
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid (PubChem CID 77024575) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
PubChem CID77024575
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
SMILESCCCC1CCCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C15H25NO3/c1-4-6-13-7-5-9-16(10-8-13)14(17)11(2)12(3)15(18)19/h13H,4-10H2,1-3H3,(H,18,19)
InChIKeyLPDCCMHBFKFOPV-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.84
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

cyclopropyl-(4-propylazepan-1-yl)methanone
CID 49008153
(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78992815
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
ethane;methanamine;1-(4-propylpiperidin-1-yl)ethanone
CID 166152008
3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
CID 64895189
2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
CID 76992793
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993190
N-[(1S)-1-cyclopentyl-2-oxo-2-[(4R)-4-propylazepan-1-yl]ethyl]acetamide
CID 97027395
(3-aminocyclopentyl)-(4-propylazepan-1-yl)methanone
CID 66009237
2-hydroxy-1-(4-propylpiperidin-1-yl)ethanone
CID 143775534
3-propylpiperidine-1-carboxamide
CID 18466872
(3-methylpiperidin-1-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 116657829

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid (CID 77024575) is 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid is CCCC1CCCN(C(=O)C(C)=C(C)C(=O)O)CC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid?
The InChIKey is LPDCCMHBFKFOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-6-13-7-5-9-16(10-8-13)14(17)11(2)12(3)15(18)19/h13H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 77024575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).