3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine

C12H24N2O4 — CID 175431718

IUPAC3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine
SMILESCC(=O)C(C(C)=O)C(C)C(=O)O.NCCCCN
InChIInChI=1S/C8H12O4.C4H12N2/c1-4(8(11)12)7(5(2)9)6(3)10;5-3-1-2-4-6/h4,7H,1-3H3,(H,11,12);1-6H2
InChIKeyHJJDBZJAMPISNT-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.19
Rot. Bonds7

About 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine

3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine (PubChem CID 175431718) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine.

Molecular Properties

Compound Name3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine
PubChem CID175431718
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine
SMILESCC(=O)C(C(C)=O)C(C)C(=O)O.NCCCCN
InChIInChI=1S/C8H12O4.C4H12N2/c1-4(8(11)12)7(5(2)9)6(3)10;5-3-1-2-4-6/h4,7H,1-3H3,(H,11,12);1-6H2
InChIKeyHJJDBZJAMPISNT-UHFFFAOYSA-N
XLogP0.19
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine 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

hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 90278241
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
acetic acid;azane;butane-1,4-diamine;methanamine
CID 173169975
acetic acid;5-aminopentan-1-ol
CID 71566788
acetic acid;propane-1,3-diamine
CID 158444659
4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 56942187
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
2-amino-3-methylbutanoic acid;2-aminopropanoic acid;2,6-diaminohexanoic acid
CID 134498340
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine?
The IUPAC name of 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine (CID 175431718) is 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine.
What is the SMILES notation for 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine?
The canonical SMILES for 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine is CC(=O)C(C(C)=O)C(C)C(=O)O.NCCCCN.
What is the InChIKey of 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine?
The InChIKey is HJJDBZJAMPISNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C4H12N2/c1-4(8(11)12)7(5(2)9)6(3)10;5-3-1-2-4-6/h4,7H,1-3H3,(H,11,12);1-6H2.
What are the key properties of 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine?
3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine has a molecular weight of 260.33 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-4-oxopentanoic acid;butane-1,4-diamine is sourced from PubChem (CID 175431718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).