methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate

C24H37NO5 — CID 10598182

IUPACmethyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate
SMILESCOC(=O)CC1CCCC1(CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)[N+](=O)[O-]
InChIInChI=1S/C24H37NO5/c1-21(2,3)17-13-23(7,14-18(20(17)27)22(4,5)6)15-24(25(28)29)11-9-10-16(24)12-19(26)30-8/h13-14,16H,9-12,15H2,1-8H3
InChIKeyKEAKCCMXRKBQRQ-UHFFFAOYSA-N
MW419.56 g/mol
LogP5.29
Rot. Bonds5

About methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate

methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate (PubChem CID 10598182) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate
PubChem CID10598182
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Namemethyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate
SMILESCOC(=O)CC1CCCC1(CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)[N+](=O)[O-]
InChIInChI=1S/C24H37NO5/c1-21(2,3)17-13-23(7,14-18(20(17)27)22(4,5)6)15-24(25(28)29)11-9-10-16(24)12-19(26)30-8/h13-14,16H,9-12,15H2,1-8H3
InChIKeyKEAKCCMXRKBQRQ-UHFFFAOYSA-N
XLogP5.29
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
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-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate?
The IUPAC name of methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate (CID 10598182) is methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate is COC(=O)CC1CCCC1(CC1(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate?
The InChIKey is KEAKCCMXRKBQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-21(2,3)17-13-23(7,14-18(20(17)27)22(4,5)6)15-24(25(28)29)11-9-10-16(24)12-19(26)30-8/h13-14,16H,9-12,15H2,1-8H3.
What are the key properties of methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate?
methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate has a molecular weight of 419.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-nitrocyclopentyl]acetate is sourced from PubChem (CID 10598182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).