dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate

C19H31NO6 — CID 14872127

IUPACdimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(C1=CC(C)(C)CC(C)(C)C1)[N+](=O)[O-]
InChIInChI=1S/C19H31NO6/c1-17(2)11-14(12-18(3,4)13-17)19(20(23)24,9-7-15(21)25-5)10-8-16(22)26-6/h11H,7-10,12-13H2,1-6H3
InChIKeyXKLHZSFLIGEFSB-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.68
Rot. Bonds8

About dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate

dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate (PubChem CID 14872127) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate.

Molecular Properties

Compound Namedimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
PubChem CID14872127
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Namedimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(C1=CC(C)(C)CC(C)(C)C1)[N+](=O)[O-]
InChIInChI=1S/C19H31NO6/c1-17(2)11-14(12-18(3,4)13-17)19(20(23)24,9-7-15(21)25-5)10-8-16(22)26-6/h11H,7-10,12-13H2,1-6H3
InChIKeyXKLHZSFLIGEFSB-UHFFFAOYSA-N
XLogP3.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
methyl (5S)-5,9-dimethyl-3-(nitromethyl)dec-8-enoate
CID 59093976
dimethyl 4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioate
CID 87972166
Dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
CID 91548613
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 4-(cyclohexen-1-yl)-4-nitrobutanoate
CID 10878890
Methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
CID 11195229
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
CID 11380186
Methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate
CID 11738875
Methyl 5,9-dimethyl-3-(nitromethyl)dec-8-enoate
CID 21358813

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate?
The IUPAC name of dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate (CID 14872127) is dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate.
What is the SMILES notation for dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate?
The canonical SMILES for dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate is COC(=O)CCC(CCC(=O)OC)(C1=CC(C)(C)CC(C)(C)C1)[N+](=O)[O-].
What is the InChIKey of dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate?
The InChIKey is XKLHZSFLIGEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6/c1-17(2)11-14(12-18(3,4)13-17)19(20(23)24,9-7-15(21)25-5)10-8-16(22)26-6/h11H,7-10,12-13H2,1-6H3.
What are the key properties of dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate?
dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate has a molecular weight of 369.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate is sourced from PubChem (CID 14872127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).