3-carbonoperoxoylpentanedioic acid;hexan-1-amine

C12H23NO7 — CID 158028984

IUPAC3-carbonoperoxoylpentanedioic acid;hexan-1-amine
SMILESCCCCCCN.O=C(O)CC(CC(=O)O)C(=O)OO
InChIInChI=1S/C6H15N.C6H8O7/c1-2-3-4-5-6-7;7-4(8)1-3(2-5(9)10)6(11)13-12/h2-7H2,1H3;3,12H,1-2H2,(H,7,8)(H,9,10)
InChIKeyFGYKKJVVWMNBNM-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.09
Rot. Bonds9

About 3-carbonoperoxoylpentanedioic acid;hexan-1-amine

3-carbonoperoxoylpentanedioic acid;hexan-1-amine (PubChem CID 158028984) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-carbonoperoxoylpentanedioic acid;hexan-1-amine.

Molecular Properties

Compound Name3-carbonoperoxoylpentanedioic acid;hexan-1-amine
PubChem CID158028984
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name3-carbonoperoxoylpentanedioic acid;hexan-1-amine
SMILESCCCCCCN.O=C(O)CC(CC(=O)O)C(=O)OO
InChIInChI=1S/C6H15N.C6H8O7/c1-2-3-4-5-6-7;7-4(8)1-3(2-5(9)10)6(11)13-12/h2-7H2,1H3;3,12H,1-2H2,(H,7,8)(H,9,10)
InChIKeyFGYKKJVVWMNBNM-UHFFFAOYSA-N
XLogP1.09
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-carbonoperoxoylpentanedioic acid;hexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octan-1-amine;propanoic acid
CID 87949597
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
carbamic acid;hexan-1-amine
CID 158177123
2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)
CID 172726861
3-(3-aminopropyl)decanoic acid
CID 21259292
pentan-1-amine;tetradecanoic acid
CID 174809000
decan-1-amine;dodecanoic acid
CID 173305256
hexadecanoic acid;pentan-1-amine
CID 161401164
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246

Frequently Asked Questions

What is the IUPAC name of 3-carbonoperoxoylpentanedioic acid;hexan-1-amine?
The IUPAC name of 3-carbonoperoxoylpentanedioic acid;hexan-1-amine (CID 158028984) is 3-carbonoperoxoylpentanedioic acid;hexan-1-amine.
What is the SMILES notation for 3-carbonoperoxoylpentanedioic acid;hexan-1-amine?
The canonical SMILES for 3-carbonoperoxoylpentanedioic acid;hexan-1-amine is CCCCCCN.O=C(O)CC(CC(=O)O)C(=O)OO.
What is the InChIKey of 3-carbonoperoxoylpentanedioic acid;hexan-1-amine?
The InChIKey is FGYKKJVVWMNBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H8O7/c1-2-3-4-5-6-7;7-4(8)1-3(2-5(9)10)6(11)13-12/h2-7H2,1H3;3,12H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of 3-carbonoperoxoylpentanedioic acid;hexan-1-amine?
3-carbonoperoxoylpentanedioic acid;hexan-1-amine has a molecular weight of 293.32 g/mol, XLogP of 1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonoperoxoylpentanedioic acid;hexan-1-amine is sourced from PubChem (CID 158028984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).