2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C22H27NO6S — CID 1078768

IUPAC2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27NO6S/c1-11-12(23(28)29)6-17(30-11)20(18-13(24)7-21(2,3)8-14(18)25)19-15(26)9-22(4,5)10-16(19)27/h6,18-20H,7-10H2,1-5H3
InChIKeyZPMRLHCWBPUUKA-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.20
Rot. Bonds4

About 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1078768) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID1078768
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27NO6S/c1-11-12(23(28)29)6-17(30-11)20(18-13(24)7-21(2,3)8-14(18)25)19-15(26)9-22(4,5)10-16(19)27/h6,18-20H,7-10H2,1-5H3
InChIKeyZPMRLHCWBPUUKA-UHFFFAOYSA-N
XLogP4.20
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1078768) is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is Cc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZPMRLHCWBPUUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-11-12(23(28)29)6-17(30-11)20(18-13(24)7-21(2,3)8-14(18)25)19-15(26)9-22(4,5)10-16(19)27/h6,18-20H,7-10H2,1-5H3.
What are the key properties of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 433.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(5-methyl-4-nitrothiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1078768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).