methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate

C16H29NO5 — CID 10903157

IUPACmethyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate
SMILESCOC(=O)C1CCCCCCCCCC([N+](=O)[O-])CCC1O
InChIInChI=1S/C16H29NO5/c1-22-16(19)14-10-8-6-4-2-3-5-7-9-13(17(20)21)11-12-15(14)18/h13-15,18H,2-12H2,1H3
InChIKeyADSBEYPIIMAOPU-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.09
Rot. Bonds2

About methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate

methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate (PubChem CID 10903157) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate
PubChem CID10903157
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Namemethyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate
SMILESCOC(=O)C1CCCCCCCCCC([N+](=O)[O-])CCC1O
InChIInChI=1S/C16H29NO5/c1-22-16(19)14-10-8-6-4-2-3-5-7-9-13(17(20)21)11-12-15(14)18/h13-15,18H,2-12H2,1H3
InChIKeyADSBEYPIIMAOPU-UHFFFAOYSA-N
XLogP3.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate (CID 10903157) is methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate is COC(=O)C1CCCCCCCCCC([N+](=O)[O-])CCC1O.
What is the InChIKey of methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate?
The InChIKey is ADSBEYPIIMAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-22-16(19)14-10-8-6-4-2-3-5-7-9-13(17(20)21)11-12-15(14)18/h13-15,18H,2-12H2,1H3.
What are the key properties of methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate?
methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate is sourced from PubChem (CID 10903157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).