methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate

C22H37NO3 — CID 10642484

IUPACmethyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCc1cc(C2(C(=O)OC)CCCC2)no1
InChIInChI=1S/C22H37NO3/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-20(23-26-19)22(21(24)25-2)16-13-14-17-22/h18H,3-17H2,1-2H3
InChIKeyAOOKWMUCYLKDQK-UHFFFAOYSA-N
MW363.54 g/mol
LogP6.12
Rot. Bonds13

About methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate

methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate (PubChem CID 10642484) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
PubChem CID10642484
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Namemethyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCc1cc(C2(C(=O)OC)CCCC2)no1
InChIInChI=1S/C22H37NO3/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-20(23-26-19)22(21(24)25-2)16-13-14-17-22/h18H,3-17H2,1-2H3
InChIKeyAOOKWMUCYLKDQK-UHFFFAOYSA-N
XLogP6.12
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate (CID 10642484) is methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate is CCCCCCCCCCCCc1cc(C2(C(=O)OC)CCCC2)no1.
What is the InChIKey of methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
The InChIKey is AOOKWMUCYLKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-20(23-26-19)22(21(24)25-2)16-13-14-17-22/h18H,3-17H2,1-2H3.
What are the key properties of methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate?
methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate has a molecular weight of 363.54 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-dodecyl-1,2-oxazol-3-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10642484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).