hex-1-ene;2-iminopropanoic acid;propanoic acid

C12H23NO4 — CID 175594560

IUPAChex-1-ene;2-iminopropanoic acid;propanoic acid
SMILESC=CCCCC.CCC(=O)O.[H]/N=C(\C)C(=O)O
InChIInChI=1S/C6H12.C3H5NO2.C3H6O2/c1-3-5-6-4-2;1-2(4)3(5)6;1-2-3(4)5/h3H,1,4-6H2,2H3;4H,1H3,(H,5,6);2H2,1H3,(H,4,5)/b;4-2+;
InChIKeyAHZHTKNICUGFLU-ADXGFCJISA-N
MW245.32 g/mol
LogP2.95
Rot. Bonds5

About hex-1-ene;2-iminopropanoic acid;propanoic acid

hex-1-ene;2-iminopropanoic acid;propanoic acid (PubChem CID 175594560) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is hex-1-ene;2-iminopropanoic acid;propanoic acid.

Molecular Properties

Compound Namehex-1-ene;2-iminopropanoic acid;propanoic acid
PubChem CID175594560
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namehex-1-ene;2-iminopropanoic acid;propanoic acid
SMILESC=CCCCC.CCC(=O)O.[H]/N=C(\C)C(=O)O
InChIInChI=1S/C6H12.C3H5NO2.C3H6O2/c1-3-5-6-4-2;1-2(4)3(5)6;1-2-3(4)5/h3H,1,4-6H2,2H3;4H,1H3,(H,5,6);2H2,1H3,(H,4,5)/b;4-2+;
InChIKeyAHZHTKNICUGFLU-ADXGFCJISA-N
XLogP2.95
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hept-1-ene;2-iminopropanoic acid;propanoic acid
CID 175594538
sodium;dec-1-ene;hydride;2-iminopropanoic acid;propanoic acid
CID 175594517
sodium;hydride;2-iminopropanoic acid;propanoic acid;undec-1-ene
CID 175594549
acetic acid;ethene;hex-1-ene
CID 174309563
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
hept-1-ene;2-methylprop-2-enoic acid
CID 158713562
sodium;hydride;2-iminopropanoic acid;2-methylbutane;propanoic acid
CID 175594507
acetic acid;oct-1-ene
CID 159976970
hex-1-ene;2-methylbut-1-ene
CID 172686626
acetic acid;octadec-1-ene;zinc
CID 175392389
buta-1,3-diene;propanoic acid
CID 175603482
hex-1-ene;zinc
CID 174554611

Frequently Asked Questions

What is the IUPAC name of hex-1-ene;2-iminopropanoic acid;propanoic acid?
The IUPAC name of hex-1-ene;2-iminopropanoic acid;propanoic acid (CID 175594560) is hex-1-ene;2-iminopropanoic acid;propanoic acid.
What is the SMILES notation for hex-1-ene;2-iminopropanoic acid;propanoic acid?
The canonical SMILES for hex-1-ene;2-iminopropanoic acid;propanoic acid is C=CCCCC.CCC(=O)O.[H]/N=C(\C)C(=O)O.
What is the InChIKey of hex-1-ene;2-iminopropanoic acid;propanoic acid?
The InChIKey is AHZHTKNICUGFLU-ADXGFCJISA-N. The full InChI is InChI=1S/C6H12.C3H5NO2.C3H6O2/c1-3-5-6-4-2;1-2(4)3(5)6;1-2-3(4)5/h3H,1,4-6H2,2H3;4H,1H3,(H,5,6);2H2,1H3,(H,4,5)/b;4-2+;.
What are the key properties of hex-1-ene;2-iminopropanoic acid;propanoic acid?
hex-1-ene;2-iminopropanoic acid;propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene;2-iminopropanoic acid;propanoic acid is sourced from PubChem (CID 175594560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).