ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane

C17H33NO4 — CID 144656186

IUPACethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane
SMILESCC.CCC.COC(=O)C1CCC(CN(C=O)C(C)=O)CC1
InChIInChI=1S/C12H19NO4.C3H8.C2H6/c1-9(15)13(8-14)7-10-3-5-11(6-4-10)12(16)17-2;1-3-2;1-2/h8,10-11H,3-7H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyYAOUYHOVOJSFQN-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.41
Rot. Bonds4

About ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane

ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane (PubChem CID 144656186) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane.

Molecular Properties

Compound Nameethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane
PubChem CID144656186
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Nameethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane
SMILESCC.CCC.COC(=O)C1CCC(CN(C=O)C(C)=O)CC1
InChIInChI=1S/C12H19NO4.C3H8.C2H6/c1-9(15)13(8-14)7-10-3-5-11(6-4-10)12(16)17-2;1-3-2;1-2/h8,10-11H,3-7H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyYAOUYHOVOJSFQN-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate
CID 163778747
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
methyl 4-(2-cyclopentyl-2-oxoethyl)cyclohexane-1-carboxylate
CID 130283512
methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 158090259
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
methyl 4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexane-1-carboxylate
CID 69299084
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane?
The IUPAC name of ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane (CID 144656186) is ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane.
What is the SMILES notation for ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane?
The canonical SMILES for ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane is CC.CCC.COC(=O)C1CCC(CN(C=O)C(C)=O)CC1.
What is the InChIKey of ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane?
The InChIKey is YAOUYHOVOJSFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4.C3H8.C2H6/c1-9(15)13(8-14)7-10-3-5-11(6-4-10)12(16)17-2;1-3-2;1-2/h8,10-11H,3-7H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane?
ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane has a molecular weight of 315.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane is sourced from PubChem (CID 144656186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).