deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen

C53H93O11+ — CID 169425162

About deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen

deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen (PubChem CID 169425162) has the molecular formula C53H93O11+ and a molecular weight of 907.32 g/mol. Its IUPAC name is deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen.

Molecular Properties

• Compound Name: deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen
• PubChem CID: 169425162
• Molecular Formula: C53H93O11+
• Molecular Weight: 907.32 g/mol
• Exact Mass: 906.68
• IUPAC Name: deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen
• SMILES: C.C.CC1=CCC2(CCC(=O)OC2)C(C)C1.COC(=O)CCC1(C=O)CC=C(C)CC1C.COC(=O)CCC1(CO)CC=C(C)CC1C.COC(=O)CCC1(CO)CC=C(C)CC1C.[2H+].[H][H]
• InChI: InChI=1S/2C13H22O3.C13H20O3.C12H18O2.2CH4.H2/c3*1-10-4-6-13(9-14,11(2)8-10)7-5-12(15)16-3;1-9-3-5-12(10(2)7-9)6-4-11(13)14-8-12;;;/h2*4,11,14H,5-9H2,1-3H3;4,9,11H,5-8H2,1-3H3;3,10H,4-8H2,1-2H3;2*1H4;1H/p+1/i/hD
• InChIKey: FQGQZCKARIBKBD-DYCDLGHISA-O
• XLogP: 11.41
• TPSA: 162.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.32
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen?

The IUPAC name of deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen (CID 169425162) is deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen.

What is the SMILES notation for deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen?

The canonical SMILES for deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen is C.C.CC1=CCC2(CCC(=O)OC2)C(C)C1.COC(=O)CCC1(C=O)CC=C(C)CC1C.COC(=O)CCC1(CO)CC=C(C)CC1C.COC(=O)CCC1(CO)CC=C(C)CC1C.[2H+].[H][H].

What is the InChIKey of deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen?

The InChIKey is FQGQZCKARIBKBD-DYCDLGHISA-O. The full InChI is InChI=1S/2C13H22O3.C13H20O3.C12H18O2.2CH4.H2/c3*1-10-4-6-13(9-14,11(2)8-10)7-5-12(15)16-3;1-9-3-5-12(10(2)7-9)6-4-11(13)14-8-12;;;/h2*4,11,14H,5-9H2,1-3H3;4,9,11H,5-8H2,1-3H3;3,10H,4-8H2,1-2H3;2*1H4;1H/p+1/i/hD.

What are the key properties of deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen?

deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen has a molecular weight of 907.32 g/mol, XLogP of 11.41, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for deuteron;9,11-dimethyl-2-oxaspiro[5.5]undec-8-en-3-one;methane;methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate;bis(methyl 3-[1-(hydroxymethyl)-4,6-dimethylcyclohex-3-en-1-yl]propanoate);molecular hydrogen is sourced from PubChem (CID 169425162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).