(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride

C11H17ClN2O2 — CID 12870465

IUPAC(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CCCCCn1ccnc1
InChIInChI=1S/C11H16N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h4,6-7,9-10H,1-3,5,8H2,(H,14,15);1H/b6-4+;
InChIKeyMFYYEBKLRBXMDD-CVDVRWGVSA-N
MW244.72 g/mol
LogP2.51
Rot. Bonds7

About (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride

(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride (PubChem CID 12870465) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride
PubChem CID12870465
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CCCCCn1ccnc1
InChIInChI=1S/C11H16N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h4,6-7,9-10H,1-3,5,8H2,(H,14,15);1H/b6-4+;
InChIKeyMFYYEBKLRBXMDD-CVDVRWGVSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride?
The IUPAC name of (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride (CID 12870465) is (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/CCCCCn1ccnc1.
What is the InChIKey of (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride?
The InChIKey is MFYYEBKLRBXMDD-CVDVRWGVSA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h4,6-7,9-10H,1-3,5,8H2,(H,14,15);1H/b6-4+;.
What are the key properties of (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride?
(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride is sourced from PubChem (CID 12870465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).