imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate

C12H16N2O3 — CID 174904870

IUPACimidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(OC)C(=O)On1ccnc1
InChIInChI=1S/C12H16N2O3/c1-4-6-12(16-3,7-5-2)11(15)17-14-9-8-13-10-14/h4-5,8-10H,1-2,6-7H2,3H3
InChIKeyFYXCVJCIXQQNIW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.38
Rot. Bonds7

About imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate

imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate (PubChem CID 174904870) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nameimidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate
PubChem CID174904870
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameimidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(OC)C(=O)On1ccnc1
InChIInChI=1S/C12H16N2O3/c1-4-6-12(16-3,7-5-2)11(15)17-14-9-8-13-10-14/h4-5,8-10H,1-2,6-7H2,3H3
InChIKeyFYXCVJCIXQQNIW-UHFFFAOYSA-N
XLogP1.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

imidazol-1-yl but-3-enoate
CID 174567712
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CID 174970237
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CID 174735954
2-imidazol-1-ylpent-4-en-2-ol
CID 67436912
imidazol-1-yl hexanoate;iron
CID 175419360
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CID 175546759
imidazol-1-yl heptanoate
CID 175410491
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CID 155678354
(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid
CID 67801595
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
imidazol-1-yl pyrrolidine-1-carboxylate
CID 175327814
4-imidazol-1-yloxybutanoic acid
CID 175506459

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate?
The IUPAC name of imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate (CID 174904870) is imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate?
The canonical SMILES for imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate is C=CCC(CC=C)(OC)C(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate?
The InChIKey is FYXCVJCIXQQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-6-12(16-3,7-5-2)11(15)17-14-9-8-13-10-14/h4-5,8-10H,1-2,6-7H2,3H3.
What are the key properties of imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate?
imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl 2-methoxy-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 174904870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).