ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate

C14H24N2O2 — CID 70551374

IUPACethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
SMILESCCOC(=O)[C@@H](C)CCCCCCn1ccnc1
InChIInChI=1S/C14H24N2O2/c1-3-18-14(17)13(2)8-6-4-5-7-10-16-11-9-15-12-16/h9,11-13H,3-8,10H2,1-2H3/t13-/m0/s1
InChIKeyBVKBASXLZKAPIE-ZDUSSCGKSA-N
MW252.36 g/mol
LogP3.03
Rot. Bonds9

About ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate

ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate (PubChem CID 70551374) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate.

Molecular Properties

Compound Nameethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
PubChem CID70551374
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
SMILESCCOC(=O)[C@@H](C)CCCCCCn1ccnc1
InChIInChI=1S/C14H24N2O2/c1-3-18-14(17)13(2)8-6-4-5-7-10-16-11-9-15-12-16/h9,11-13H,3-8,10H2,1-2H3/t13-/m0/s1
InChIKeyBVKBASXLZKAPIE-ZDUSSCGKSA-N
XLogP3.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
(5R)-1-imidazol-1-ylnonan-5-ol
CID 118889923
(5S)-1-imidazol-1-yldecan-5-ol
CID 118890121
1-(7-methyloctyl)imidazole
CID 59001100
carbonic acid;1-dodecylimidazole
CID 175596781
acetic acid;1-decylimidazole
CID 175546754
1-[(5R)-5-methoxydecyl]imidazole
CID 118890185
1-nonylimidazole;hydrobromide
CID 175434544
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
CID 70550250
propyl 8-imidazol-1-yloctanoate
CID 54366798
2-(4-imidazol-1-ylbutyl)heptan-1-ol
CID 174409520

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate?
The IUPAC name of ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate (CID 70551374) is ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate.
What is the SMILES notation for ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate?
The canonical SMILES for ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate is CCOC(=O)[C@@H](C)CCCCCCn1ccnc1.
What is the InChIKey of ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate?
The InChIKey is BVKBASXLZKAPIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-18-14(17)13(2)8-6-4-5-7-10-16-11-9-15-12-16/h9,11-13H,3-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate?
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate has a molecular weight of 252.36 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate is sourced from PubChem (CID 70551374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).