2-acetamidoacetic acid;octanoic acid

C12H23NO5 — CID 174885803

IUPAC2-acetamidoacetic acid;octanoic acid
SMILESCC(=O)NCC(=O)O.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C4H7NO3/c1-2-3-4-5-6-7-8(9)10;1-3(6)5-2-4(7)8/h2-7H2,1H3,(H,9,10);2H2,1H3,(H,5,6)(H,7,8)
InChIKeyYXAXQVSYWFAKSI-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.64
Rot. Bonds8

About 2-acetamidoacetic acid;octanoic acid

2-acetamidoacetic acid;octanoic acid (PubChem CID 174885803) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-acetamidoacetic acid;octanoic acid.

Molecular Properties

Compound Name2-acetamidoacetic acid;octanoic acid
PubChem CID174885803
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name2-acetamidoacetic acid;octanoic acid
SMILESCC(=O)NCC(=O)O.CCCCCCCC(=O)O
InChIInChI=1S/C8H16O2.C4H7NO3/c1-2-3-4-5-6-7-8(9)10;1-3(6)5-2-4(7)8/h2-7H2,1H3,(H,9,10);2H2,1H3,(H,5,6)(H,7,8)
InChIKeyYXAXQVSYWFAKSI-UHFFFAOYSA-N
XLogP1.64
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 57488644
CID 57488644
decanoic acid;propan-2-one
CID 158596023
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;octanoic acid?
The IUPAC name of 2-acetamidoacetic acid;octanoic acid (CID 174885803) is 2-acetamidoacetic acid;octanoic acid.
What is the SMILES notation for 2-acetamidoacetic acid;octanoic acid?
The canonical SMILES for 2-acetamidoacetic acid;octanoic acid is CC(=O)NCC(=O)O.CCCCCCCC(=O)O.
What is the InChIKey of 2-acetamidoacetic acid;octanoic acid?
The InChIKey is YXAXQVSYWFAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H7NO3/c1-2-3-4-5-6-7-8(9)10;1-3(6)5-2-4(7)8/h2-7H2,1H3,(H,9,10);2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-acetamidoacetic acid;octanoic acid?
2-acetamidoacetic acid;octanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;octanoic acid is sourced from PubChem (CID 174885803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).