3-imidazol-1-yl-2-methylidenehex-5-enoic acid

C10H12N2O2 — CID 122604042

IUPAC3-imidazol-1-yl-2-methylidenehex-5-enoic acid
SMILESC=CCC(C(=C)C(=O)O)n1ccnc1
InChIInChI=1S/C10H12N2O2/c1-3-4-9(8(2)10(13)14)12-6-5-11-7-12/h3,5-7,9H,1-2,4H2,(H,13,14)
InChIKeyVQUUECPCSNNOGM-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.64
Rot. Bonds5

About 3-imidazol-1-yl-2-methylidenehex-5-enoic acid

3-imidazol-1-yl-2-methylidenehex-5-enoic acid (PubChem CID 122604042) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-imidazol-1-yl-2-methylidenehex-5-enoic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-2-methylidenehex-5-enoic acid
PubChem CID122604042
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-imidazol-1-yl-2-methylidenehex-5-enoic acid
SMILESC=CCC(C(=C)C(=O)O)n1ccnc1
InChIInChI=1S/C10H12N2O2/c1-3-4-9(8(2)10(13)14)12-6-5-11-7-12/h3,5-7,9H,1-2,4H2,(H,13,14)
InChIKeyVQUUECPCSNNOGM-UHFFFAOYSA-N
XLogP1.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hex-5-en-3-ylimidazole
CID 121330081
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
carbonic acid;1-propan-2-ylimidazole
CID 175084414
(3S)-3-imidazol-1-ylheptane-2,6-dione
CID 165036024
1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride
CID 174597253
2-imidazol-1-yltridecanoic acid
CID 69479791
2-imidazol-1-ylpropanoic acid
CID 16788764
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
(2S)-2-imidazol-1-yl-3-(1H-pyrrol-2-yl)propanoic acid
CID 157244299
(2R)-2-imidazol-1-yl-1,3-diphenylpropan-1-one
CID 124638329
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893
1-imidazol-1-ylbut-3-en-1-one
CID 67206751

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-2-methylidenehex-5-enoic acid?
The IUPAC name of 3-imidazol-1-yl-2-methylidenehex-5-enoic acid (CID 122604042) is 3-imidazol-1-yl-2-methylidenehex-5-enoic acid.
What is the SMILES notation for 3-imidazol-1-yl-2-methylidenehex-5-enoic acid?
The canonical SMILES for 3-imidazol-1-yl-2-methylidenehex-5-enoic acid is C=CCC(C(=C)C(=O)O)n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-2-methylidenehex-5-enoic acid?
The InChIKey is VQUUECPCSNNOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-3-4-9(8(2)10(13)14)12-6-5-11-7-12/h3,5-7,9H,1-2,4H2,(H,13,14).
What are the key properties of 3-imidazol-1-yl-2-methylidenehex-5-enoic acid?
3-imidazol-1-yl-2-methylidenehex-5-enoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-2-methylidenehex-5-enoic acid is sourced from PubChem (CID 122604042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).