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

C13H25NO4 — CID 175594538

IUPAChept-1-ene;2-iminopropanoic acid;propanoic acid
SMILESC=CCCCCC.CCC(=O)O.[H]/N=C(\C)C(=O)O
InChIInChI=1S/C7H14.C3H5NO2.C3H6O2/c1-3-5-7-6-4-2;1-2(4)3(5)6;1-2-3(4)5/h3H,1,4-7H2,2H3;4H,1H3,(H,5,6);2H2,1H3,(H,4,5)/b;4-2+;
InChIKeyPCTMWNWZCSUBPC-ADXGFCJISA-N
MW259.35 g/mol
LogP3.34
Rot. Bonds6

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

hept-1-ene;2-iminopropanoic acid;propanoic acid (PubChem CID 175594538) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is hept-1-ene;2-iminopropanoic acid;propanoic acid.

Molecular Properties

Compound Namehept-1-ene;2-iminopropanoic acid;propanoic acid
PubChem CID175594538
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namehept-1-ene;2-iminopropanoic acid;propanoic acid
SMILESC=CCCCCC.CCC(=O)O.[H]/N=C(\C)C(=O)O
InChIInChI=1S/C7H14.C3H5NO2.C3H6O2/c1-3-5-7-6-4-2;1-2(4)3(5)6;1-2-3(4)5/h3H,1,4-7H2,2H3;4H,1H3,(H,5,6);2H2,1H3,(H,4,5)/b;4-2+;
InChIKeyPCTMWNWZCSUBPC-ADXGFCJISA-N
XLogP3.34
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.34
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

sodium;dec-1-ene;hydride;2-iminopropanoic acid;propanoic acid
CID 175594517
sodium;hydride;2-iminopropanoic acid;propanoic acid;undec-1-ene
CID 175594549
hex-1-ene;2-iminopropanoic acid;propanoic acid
CID 175594560
hept-1-ene;2-methylprop-2-enoic acid
CID 158713562
acetic acid;oct-1-ene
CID 159976970
acetic acid;octadec-1-ene;zinc
CID 175392389
dec-1-ene;dec-9-enoic acid
CID 87497067
acetic acid;(8Z)-tetradeca-1,8-diene
CID 175396356
acetic acid;ethene;hex-1-ene
CID 174309563
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
CID 173307096
cyclopentane;hept-1-ene
CID 159296541

Frequently Asked Questions

What is the IUPAC name of hept-1-ene;2-iminopropanoic acid;propanoic acid?
The IUPAC name of hept-1-ene;2-iminopropanoic acid;propanoic acid (CID 175594538) is hept-1-ene;2-iminopropanoic acid;propanoic acid.
What is the SMILES notation for hept-1-ene;2-iminopropanoic acid;propanoic acid?
The canonical SMILES for hept-1-ene;2-iminopropanoic acid;propanoic acid is C=CCCCCC.CCC(=O)O.[H]/N=C(\C)C(=O)O.
What is the InChIKey of hept-1-ene;2-iminopropanoic acid;propanoic acid?
The InChIKey is PCTMWNWZCSUBPC-ADXGFCJISA-N. The full InChI is InChI=1S/C7H14.C3H5NO2.C3H6O2/c1-3-5-7-6-4-2;1-2(4)3(5)6;1-2-3(4)5/h3H,1,4-7H2,2H3;4H,1H3,(H,5,6);2H2,1H3,(H,4,5)/b;4-2+;.
What are the key properties of hept-1-ene;2-iminopropanoic acid;propanoic acid?
hept-1-ene;2-iminopropanoic acid;propanoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ene;2-iminopropanoic acid;propanoic acid is sourced from PubChem (CID 175594538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).