7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid

C18H28N2O4 — CID 87567198

IUPAC7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid
SMILESNC(CCCCCC(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H28N2O4/c19-15(4-2-1-3-5-18(23)24)14-8-6-13(7-9-14)12-20-16(21)10-11-17(20)22/h10-11,13-15H,1-9,12,19H2,(H,23,24)
InChIKeyZAHMCDOFCKXRSH-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.08
Rot. Bonds9

About 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid

7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid (PubChem CID 87567198) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid.

Molecular Properties

Compound Name7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid
PubChem CID87567198
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid
SMILESNC(CCCCCC(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C18H28N2O4/c19-15(4-2-1-3-5-18(23)24)14-8-6-13(7-9-14)12-20-16(21)10-11-17(20)22/h10-11,13-15H,1-9,12,19H2,(H,23,24)
InChIKeyZAHMCDOFCKXRSH-UHFFFAOYSA-N
XLogP2.08
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid?
The IUPAC name of 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid (CID 87567198) is 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid.
What is the SMILES notation for 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid?
The canonical SMILES for 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid is NC(CCCCCC(=O)O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid?
The InChIKey is ZAHMCDOFCKXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c19-15(4-2-1-3-5-18(23)24)14-8-6-13(7-9-14)12-20-16(21)10-11-17(20)22/h10-11,13-15H,1-9,12,19H2,(H,23,24).
What are the key properties of 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid?
7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-7-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]heptanoic acid is sourced from PubChem (CID 87567198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).