methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate

C11H17NO4 — CID 10878890

IUPACmethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
SMILESCOC(=O)CCC(C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-16-11(13)8-7-10(12(14)15)9-5-3-2-4-6-9/h5,10H,2-4,6-8H2,1H3
InChIKeyRKUBNFRPMQTIRC-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.09
Rot. Bonds5

About methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate

methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate (PubChem CID 10878890) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
PubChem CID10878890
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
SMILESCOC(=O)CCC(C1=CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-16-11(13)8-7-10(12(14)15)9-5-3-2-4-6-9/h5,10H,2-4,6-8H2,1H3
InChIKeyRKUBNFRPMQTIRC-UHFFFAOYSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.09
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

Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
methyl (E)-9-nitrooctadec-10-enoate
CID 10497442
methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
CID 59093976
(8Z,11Z,14Z)-4-nitrohexadeca-8,11,14-trienoic acid
CID 60027704
4-Nitrohexadeca-8,11,14-trienoic acid
CID 72625958
3-(5-Nitrocyclohexen-1-yl)propanoic acid
CID 90361054
Methyl 4-nitrotricosa-8,11,14,17-tetraenoate
CID 90703391
Methyl 4-(1-nitroethyl)cyclohex-3-ene-1-carboxylate
CID 138505199
ethane;methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
CID 142270022
Methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate
CID 163899923
methyl (E)-10-nitrooctadec-8-enoate
CID 10617222

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
The IUPAC name of methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate (CID 10878890) is methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate.
What is the SMILES notation for methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
The canonical SMILES for methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate is COC(=O)CCC(C1=CCCCC1)[N+](=O)[O-].
What is the InChIKey of methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
The InChIKey is RKUBNFRPMQTIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-16-11(13)8-7-10(12(14)15)9-5-3-2-4-6-9/h5,10H,2-4,6-8H2,1H3.
What are the key properties of methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate?
methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate has a molecular weight of 227.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexen-1-yl)-4-nitrobutanoate is sourced from PubChem (CID 10878890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).