methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate

C14H22N2O4 — CID 125480776

IUPACmethyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate
SMILESCOC(=O)[C@H](CCCCCCn1ccnc1)OC(C)=O
InChIInChI=1S/C14H22N2O4/c1-12(17)20-13(14(18)19-2)7-5-3-4-6-9-16-10-8-15-11-16/h8,10-11,13H,3-7,9H2,1-2H3/t13-/m0/s1
InChIKeyUYHDCDFMHQLNHM-ZDUSSCGKSA-N
MW282.34 g/mol
LogP1.94
Rot. Bonds9

About methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate

methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate (PubChem CID 125480776) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate
PubChem CID125480776
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate
SMILESCOC(=O)[C@H](CCCCCCn1ccnc1)OC(C)=O
InChIInChI=1S/C14H22N2O4/c1-12(17)20-13(14(18)19-2)7-5-3-4-6-9-16-10-8-15-11-16/h8,10-11,13H,3-7,9H2,1-2H3/t13-/m0/s1
InChIKeyUYHDCDFMHQLNHM-ZDUSSCGKSA-N
XLogP1.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
ethyl (2S)-8-imidazol-1-yl-2-methyloctanoate
CID 70551374
1-(7-methyloctyl)imidazole
CID 59001100
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
acetic acid;1-decylimidazole
CID 175546754
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
1-[(5R)-5-methoxydecyl]imidazole
CID 118890185
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
CID 70550250
[(2R)-1-imidazol-1-ylpropan-2-yl] acetate
CID 124636711
2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870510

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate?
The IUPAC name of methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate (CID 125480776) is methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate?
The canonical SMILES for methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate is COC(=O)[C@H](CCCCCCn1ccnc1)OC(C)=O.
What is the InChIKey of methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate?
The InChIKey is UYHDCDFMHQLNHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-12(17)20-13(14(18)19-2)7-5-3-4-6-9-16-10-8-15-11-16/h8,10-11,13H,3-7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate?
methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate has a molecular weight of 282.34 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-8-imidazol-1-yloctanoate is sourced from PubChem (CID 125480776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).