(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride

C12H21ClN2O2 — CID 70550250

IUPAC(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
SMILESC[C@@H](CCCCCn1ccnc1)CC(=O)O.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-11(9-12(15)16)5-3-2-4-7-14-8-6-13-10-14;/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyFADUJWSWKVEUDK-MERQFXBCSA-N
MW260.76 g/mol
LogP2.98
Rot. Bonds8

About (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride

(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride (PubChem CID 70550250) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
PubChem CID70550250
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
SMILESC[C@@H](CCCCCn1ccnc1)CC(=O)O.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-11(9-12(15)16)5-3-2-4-7-14-8-6-13-10-14;/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyFADUJWSWKVEUDK-MERQFXBCSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methyloctyl)imidazole
CID 59001100
2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870510
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870433
6-imidazol-1-yl-3-methylhexan-1-ol
CID 144712002
carbonic acid;1-dodecylimidazole
CID 175596781
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
carbonic acid;1-(3-methylpentyl)imidazole
CID 175400753
acetic acid;1-decylimidazole
CID 175546754
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726

Frequently Asked Questions

What is the IUPAC name of (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride?
The IUPAC name of (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride (CID 70550250) is (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride.
What is the SMILES notation for (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride?
The canonical SMILES for (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride is C[C@@H](CCCCCn1ccnc1)CC(=O)O.Cl.
What is the InChIKey of (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride?
The InChIKey is FADUJWSWKVEUDK-MERQFXBCSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-11(9-12(15)16)5-3-2-4-7-14-8-6-13-10-14;/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride?
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride is sourced from PubChem (CID 70550250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).