2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride

C12H21ClN2O3 — CID 12870433

IUPAC2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)C(CO)CCCCCCn1ccnc1
InChIInChI=1S/C12H20N2O3.ClH/c15-9-11(12(16)17)5-3-1-2-4-7-14-8-6-13-10-14;/h6,8,10-11,15H,1-5,7,9H2,(H,16,17);1H
InChIKeyCVQLXSSLRBRAKE-UHFFFAOYSA-N
MW276.76 g/mol
LogP1.95
Rot. Bonds9

About 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride

2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride (PubChem CID 12870433) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
PubChem CID12870433
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)C(CO)CCCCCCn1ccnc1
InChIInChI=1S/C12H20N2O3.ClH/c15-9-11(12(16)17)5-3-1-2-4-7-14-8-6-13-10-14;/h6,8,10-11,15H,1-5,7,9H2,(H,16,17);1H
InChIKeyCVQLXSSLRBRAKE-UHFFFAOYSA-N
XLogP1.95
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870510
2-benzyl-6-imidazol-1-ylhexanoic acid
CID 70440938
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
CID 70550250
1-(7-methyloctyl)imidazole
CID 59001100
2-(4-imidazol-1-ylbutyl)heptan-1-ol
CID 174409520
carbonic acid;1-dodecylimidazole
CID 175596781
5-imidazol-1-yl-2-(methylamino)pentanoic acid
CID 174175752
acetic acid;1-decylimidazole
CID 175546754
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride?
The IUPAC name of 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride (CID 12870433) is 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride.
What is the SMILES notation for 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride?
The canonical SMILES for 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride is Cl.O=C(O)C(CO)CCCCCCn1ccnc1.
What is the InChIKey of 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride?
The InChIKey is CVQLXSSLRBRAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3.ClH/c15-9-11(12(16)17)5-3-1-2-4-7-14-8-6-13-10-14;/h6,8,10-11,15H,1-5,7,9H2,(H,16,17);1H.
What are the key properties of 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride?
2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride has a molecular weight of 276.76 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride is sourced from PubChem (CID 12870433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).