ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate

C13H23NO4 — CID 10587247

IUPACethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H23NO4/c1-4-18-12(15)8-13(9-14(16)17)6-10(2)5-11(3)7-13/h10-11H,4-9H2,1-3H3/t10-,11+,13?
InChIKeyNSBGAQHFXQFJSM-QYJAPNMZSA-N
MW257.33 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate

ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate (PubChem CID 10587247) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate
PubChem CID10587247
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H23NO4/c1-4-18-12(15)8-13(9-14(16)17)6-10(2)5-11(3)7-13/h10-11H,4-9H2,1-3H3/t10-,11+,13?
InChIKeyNSBGAQHFXQFJSM-QYJAPNMZSA-N
XLogP2.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate (CID 10587247) is ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate is CCOC(=O)CC1(C[N+](=O)[O-])C[C@H](C)C[C@H](C)C1.
What is the InChIKey of ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate?
The InChIKey is NSBGAQHFXQFJSM-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-18-12(15)8-13(9-14(16)17)6-10(2)5-11(3)7-13/h10-11H,4-9H2,1-3H3/t10-,11+,13?.
What are the key properties of ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate?
ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate has a molecular weight of 257.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-3,5-dimethyl-1-(nitromethyl)cyclohexyl]acetate is sourced from PubChem (CID 10587247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).