ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate

C16H31NO4 — CID 142270022

IUPACethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
SMILESCC.COC(=O)CC(C[C@@H](C)CCC=C(C)C)C[N+](=O)[O-]
InChIInChI=1S/C14H25NO4.C2H6/c1-11(2)6-5-7-12(3)8-13(10-15(17)18)9-14(16)19-4;1-2/h6,12-13H,5,7-10H2,1-4H3;1-2H3/t12-,13?;/m0./s1
InChIKeyVMJXICQJUZFAHK-NQJMHYHOSA-N
MW301.43 g/mol
LogP4.24
Rot. Bonds9

About ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate

ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate (PubChem CID 142270022) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate.

Molecular Properties

Compound Nameethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
PubChem CID142270022
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
SMILESCC.COC(=O)CC(C[C@@H](C)CCC=C(C)C)C[N+](=O)[O-]
InChIInChI=1S/C14H25NO4.C2H6/c1-11(2)6-5-7-12(3)8-13(10-15(17)18)9-14(16)19-4;1-2/h6,12-13H,5,7-10H2,1-4H3;1-2H3/t12-,13?;/m0./s1
InChIKeyVMJXICQJUZFAHK-NQJMHYHOSA-N
XLogP4.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl[3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803796
Tert-butyl[(1s,5r,6r)-6-(nitromethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91219001
butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 151496556
methyl 2-[(1R,5S)-6-(nitromethyl)-3-(2,2,2-trifluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 153524639
ethyl (3R)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
CID 11459498
Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
ethyl (3S)-3-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-4-nitrobutanoate
CID 134994119
methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate
CID 10969369
methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate
CID 11758672
Methyl 2-(nitromethyl)-3-prop-2-enylcyclopentane-1-carboxylate
CID 21319607
Methyl 3,7-dimethyl-4-nitro-6-octenoate
CID 23341447

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
The IUPAC name of ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate (CID 142270022) is ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate.
What is the SMILES notation for ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
The canonical SMILES for ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate is CC.COC(=O)CC(C[C@@H](C)CCC=C(C)C)C[N+](=O)[O-].
What is the InChIKey of ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
The InChIKey is VMJXICQJUZFAHK-NQJMHYHOSA-N. The full InChI is InChI=1S/C14H25NO4.C2H6/c1-11(2)6-5-7-12(3)8-13(10-15(17)18)9-14(16)19-4;1-2/h6,12-13H,5,7-10H2,1-4H3;1-2H3/t12-,13?;/m0./s1.
What are the key properties of ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate?
ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate has a molecular weight of 301.43 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate is sourced from PubChem (CID 142270022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).