azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one

C11H22N2O6 — CID 175534029

IUPACazane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.N.N.O=C(O)OC(=O)O
InChIInChI=1S/C9H14O.C2H2O5.2H3N/c1-7-4-8(10)6-9(2,3)5-7;3-1(4)7-2(5)6;;/h4H,5-6H2,1-3H3;(H,3,4)(H,5,6);2*1H3
InChIKeyFIHLPENYQRBATI-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.00
Rot. Bonds

About azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one

azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 175534029) has the molecular formula C11H22N2O6 and a molecular weight of 278.31 g/mol. Its IUPAC name is azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Nameazane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID175534029
Molecular FormulaC11H22N2O6
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Nameazane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.N.N.O=C(O)OC(=O)O
InChIInChI=1S/C9H14O.C2H2O5.2H3N/c1-7-4-8(10)6-9(2,3)5-7;3-1(4)7-2(5)6;;/h4H,5-6H2,1-3H3;(H,3,4)(H,5,6);2*1H3
InChIKeyFIHLPENYQRBATI-UHFFFAOYSA-N
XLogP3.00
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 158284461
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
CID 66912547
cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
CID 175352787

Frequently Asked Questions

What is the IUPAC name of azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one (CID 175534029) is azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.N.N.O=C(O)OC(=O)O.
What is the InChIKey of azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is FIHLPENYQRBATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C2H2O5.2H3N/c1-7-4-8(10)6-9(2,3)5-7;3-1(4)7-2(5)6;;/h4H,5-6H2,1-3H3;(H,3,4)(H,5,6);2*1H3.
What are the key properties of azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one?
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 278.31 g/mol, XLogP of 3.00, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 175534029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).